The material described by Li4CoOF5 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(1), one F(14), one F(16), and one F(17) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(7)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the second Li site, Li(2) is bonded to one O(1), one F(15), one F(16), one F(18), and one F(2) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(5)OF4 trigonal bipyramids,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(7)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the third Li site, Li(3) is bonded to one O(4), one F(13), one F(14), one F(19), and one F(3) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(8)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(12)F5 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fourth Li site, Li(4) is bonded to one O(2), one F(13), one F(15), one F(20), and one F(4) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(6)OF4 trigonal bipyramids,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fifth Li site, Li(5) is bonded to one O(1), one F(13), one F(19), one F(2), and one F(20) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Li site, Li(6) is bonded to one O(2), one F(14), one F(17), one F(19), and one F(4) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(16)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the seventh Li site, Li(7) is bonded to one O(3), one F(1), one F(15), one F(18), and one F(20) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the eighth Li site, Li(8) is bonded to one O(4), one F(16), one F(17), one F(18), and one F(3) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and  an edgeedge with one Li(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the ninth Li site, Li(9) is bonded to one F(11), one F(18), one F(2), one F(5), and one F(6) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(15)F5 trigonal bipyramid, and  an edgeedge with one Li(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-73°. In the tenth Li site, Li(10) is bonded to one F(20), one F(4), one F(6), one F(8), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(14)F5 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-75°. In the eleventh Li site, Li(11) is bonded to one F(1), one F(12), one F(17), one F(5), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid, and  an edgeedge with one Li(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-74°. In the twelfth Li site, Li(12) is bonded to one F(10), one F(19), one F(3), one F(7), and one F(8) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the thirteenth Li site, Li(13) is bonded to one F(1), one F(11), one F(15), one F(6), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the fourteenth Li site, Li(14) is bonded to one F(10), one F(13), one F(2), one F(8), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid, and  an edgeedge with one Li(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-74°. In the fifteenth Li site, Li(15) is bonded to one F(11), one F(12), one F(16), one F(3), and one F(5) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 73-74°. In the sixteenth Li site, Li(16) is bonded to one F(10), one F(12), one F(14), one F(4), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-74°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), one F(11), one F(14), one F(18), and one F(7) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Li(7)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the second Co site, Co(2) is bonded to one O(2), one O(4), one F(12), one F(13), one F(17), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third Co site, Co(3) is bonded to one O(1), one O(3), one F(16), one F(20), one F(5), and one F(9) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(10), one F(15), one F(19), and one F(6) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid,  an edgeedge with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(8), one Co(1), and one Co(2) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(11), one Li(13), and one Li(7) atom. In the second F site, F(2) is bonded in a square co-planar geometry to one Li(14), one Li(2), one Li(5), and one Li(9) atom. In the third F site, F(3) is bonded in a square co-planar geometry to one Li(12), one Li(15), one Li(3), and one Li(8) atom. In the fourth F site, F(4) is bonded in a square co-planar geometry to one Li(10), one Li(16), one Li(4), and one Li(6) atom. In the fifth F site, F(5) is bonded to one Li(11), one Li(15), one Li(9), and one Co(3) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid,  an edgeedge with one F(11)Li3Co trigonal pyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(10), one Li(13), one Li(9), and one Co(4) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid,  an edgeedge with one F(11)Li3Co trigonal pyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. In the seventh F site, F(7) is bonded to one Li(11), one Li(12), one Li(16), and one Co(1) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid,  an edgeedge with one F(10)Li3Co trigonal pyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(10), one Li(12), one Li(14), and one Co(2) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(10)Li3Co trigonal pyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(10), one Li(13), one Li(14), and one Co(3) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid,  an edgeedge with one F(6)Li3Co trigonal pyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the tenth F site, F(10) is bonded to one Li(12), one Li(14), one Li(16), and one Co(4) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid,  an edgeedge with one F(7)Li3Co trigonal pyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the eleventh F site, F(11) is bonded to one Li(13), one Li(15), one Li(9), and one Co(1) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid,  an edgeedge with one F(5)Li3Co trigonal pyramid, and  an edgeedge with one F(6)Li3Co trigonal pyramid. In the twelfth F site, F(12) is bonded to one Li(11), one Li(15), one Li(16), and one Co(2) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(5)Li3Co trigonal pyramid, and  an edgeedge with one F(7)Li3Co trigonal pyramid. In the thirteenth F site, F(13) is bonded to one Li(14), one Li(3), one Li(4), one Li(5), and one Co(2) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the fourteenth F site, F(14) is bonded to one Li(1), one Li(16), one Li(3), one Li(6), and one Co(1) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid, and  an edgeedge with one F(7)Li3Co trigonal pyramid. In the fifteenth F site, F(15) is bonded to one Li(13), one Li(2), one Li(4), one Li(7), and one Co(4) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid, and  an edgeedge with one F(6)Li3Co trigonal pyramid. In the sixteenth F site, F(16) is bonded to one Li(1), one Li(15), one Li(2), one Li(8), and one Co(3) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid, and  an edgeedge with one F(5)Li3Co trigonal pyramid. In the seventeenth F site, F(17) is bonded to one Li(1), one Li(11), one Li(6), one Li(8), and one Co(2) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the eighteenth F site, F(18) is bonded to one Li(2), one Li(7), one Li(8), one Li(9), and one Co(1) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid, and  an edgeedge with one F(11)Li3Co trigonal pyramid. In the nineteenth F site, F(19) is bonded to one Li(12), one Li(3), one Li(5), one Li(6), and one Co(4) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid, and  an edgeedge with one F(10)Li3Co trigonal pyramid. In the twentieth F site, F(20) is bonded to one Li(10), one Li(4), one Li(5), one Li(7), and one Co(3) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. is represented by the CIF card [CIF]
data_Li4CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.656
_cell_length_b   5.490
_cell_length_c   6.598
_cell_angle_alpha   102.533
_cell_angle_beta   106.079
_cell_angle_gamma   109.446
_symmetry_Int_Tables_number   1
_cell_volume   112.771
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  0.002  0.001  0.001  1.0
  F  F1  1  0.001  0.501  0.501  1.0
  F  F2  1  0.265  0.411  0.118  1.0
  F  F3  1  0.738  0.591  0.884  1.0
  F  F4  1  0.865  0.049  0.680  1.0
  F  F5  1  0.137  0.952  0.322  1.0
  Li  Li6  1  0.251  0.886  0.616  1.0
  Li  Li7  1  0.751  0.115  0.386  1.0
  Li  Li8  1  0.863  0.530  0.195  1.0
  Li  Li9  1  0.139  0.472  0.807  1.0
  O  O10  1  0.502  0.001  0.001  1.0
[/CIF]
.
The material described by Li4CoOF5 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(1), one F(14), one F(16), and one F(17) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(7)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the second Li site, Li(2) is bonded to one O(1), one F(15), one F(16), one F(18), and one F(2) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(5)OF4 trigonal bipyramids,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(7)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the third Li site, Li(3) is bonded to one O(4), one F(13), one F(14), one F(19), and one F(3) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(8)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(12)F5 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fourth Li site, Li(4) is bonded to one O(2), one F(13), one F(15), one F(20), and one F(4) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(6)OF4 trigonal bipyramids,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fifth Li site, Li(5) is bonded to one O(1), one F(13), one F(19), one F(2), and one F(20) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Li site, Li(6) is bonded to one O(2), one F(14), one F(17), one F(19), and one F(4) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(16)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the seventh Li site, Li(7) is bonded to one O(3), one F(1), one F(15), one F(18), and one F(20) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the eighth Li site, Li(8) is bonded to one O(4), one F(16), one F(17), one F(18), and one F(3) atom to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and  an edgeedge with one Li(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the ninth Li site, Li(9) is bonded to one F(11), one F(18), one F(2), one F(5), and one F(6) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(15)F5 trigonal bipyramid, and  an edgeedge with one Li(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-73°. In the tenth Li site, Li(10) is bonded to one F(20), one F(4), one F(6), one F(8), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(14)F5 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-75°. In the eleventh Li site, Li(11) is bonded to one F(1), one F(12), one F(17), one F(5), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid, and  an edgeedge with one Li(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-74°. In the twelfth Li site, Li(12) is bonded to one F(10), one F(19), one F(3), one F(7), and one F(8) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the thirteenth Li site, Li(13) is bonded to one F(1), one F(11), one F(15), one F(6), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the fourteenth Li site, Li(14) is bonded to one F(10), one F(13), one F(2), one F(8), and one F(9) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(2)O2F4 octahedra,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid, and  an edgeedge with one Li(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-74°. In the fifteenth Li site, Li(15) is bonded to one F(11), one F(12), one F(16), one F(3), and one F(5) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 73-74°. In the sixteenth Li site, Li(16) is bonded to one F(10), one F(12), one F(14), one F(4), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-74°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), one F(11), one F(14), one F(18), and one F(7) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  an edgeedge with one Li(16)F5 trigonal bipyramid,  an edgeedge with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Li(7)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the second Co site, Co(2) is bonded to one O(2), one O(4), one F(12), one F(13), one F(17), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(12)F5 trigonal bipyramid,  a cornercorner with one Li(15)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(11)F5 trigonal bipyramid,  an edgeedge with one Li(14)F5 trigonal bipyramid,  an edgeedge with one Li(3)OF4 trigonal bipyramid,  an edgeedge with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third Co site, Co(3) is bonded to one O(1), one O(3), one F(16), one F(20), one F(5), and one F(9) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(11)F5 trigonal bipyramid,  a cornercorner with one Li(13)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Li(10)F5 trigonal bipyramid,  an edgeedge with one Li(15)F5 trigonal bipyramid,  an edgeedge with one Li(1)OF4 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(10), one F(15), one F(19), and one F(6) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Li(10)F5 trigonal bipyramid,  a cornercorner with one Li(14)F5 trigonal bipyramid,  a cornercorner with one Li(16)F5 trigonal bipyramid,  a cornercorner with one Li(9)F5 trigonal bipyramid,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Li(12)F5 trigonal bipyramid,  an edgeedge with one Li(13)F5 trigonal bipyramid,  an edgeedge with one Li(2)OF4 trigonal bipyramid,  an edgeedge with one Li(4)OF4 trigonal bipyramid,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(8), one Co(1), and one Co(2) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(11), one Li(13), and one Li(7) atom. In the second F site, F(2) is bonded in a square co-planar geometry to one Li(14), one Li(2), one Li(5), and one Li(9) atom. In the third F site, F(3) is bonded in a square co-planar geometry to one Li(12), one Li(15), one Li(3), and one Li(8) atom. In the fourth F site, F(4) is bonded in a square co-planar geometry to one Li(10), one Li(16), one Li(4), and one Li(6) atom. In the fifth F site, F(5) is bonded to one Li(11), one Li(15), one Li(9), and one Co(3) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid,  an edgeedge with one F(11)Li3Co trigonal pyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(10), one Li(13), one Li(9), and one Co(4) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid,  an edgeedge with one F(11)Li3Co trigonal pyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. In the seventh F site, F(7) is bonded to one Li(11), one Li(12), one Li(16), and one Co(1) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid,  an edgeedge with one F(10)Li3Co trigonal pyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(10), one Li(12), one Li(14), and one Co(2) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(10)Li3Co trigonal pyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(10), one Li(13), one Li(14), and one Co(3) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid,  an edgeedge with one F(6)Li3Co trigonal pyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the tenth F site, F(10) is bonded to one Li(12), one Li(14), one Li(16), and one Co(4) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid,  an edgeedge with one F(7)Li3Co trigonal pyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the eleventh F site, F(11) is bonded to one Li(13), one Li(15), one Li(9), and one Co(1) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid,  an edgeedge with one F(5)Li3Co trigonal pyramid, and  an edgeedge with one F(6)Li3Co trigonal pyramid. In the twelfth F site, F(12) is bonded to one Li(11), one Li(15), one Li(16), and one Co(2) atom to form FLi3Co trigonal pyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(5)Li3Co trigonal pyramid, and  an edgeedge with one F(7)Li3Co trigonal pyramid. In the thirteenth F site, F(13) is bonded to one Li(14), one Li(3), one Li(4), one Li(5), and one Co(2) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid, and  an edgeedge with one F(8)Li3Co trigonal pyramid. In the fourteenth F site, F(14) is bonded to one Li(1), one Li(16), one Li(3), one Li(6), and one Co(1) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(19)Li4Co trigonal bipyramid, and  an edgeedge with one F(7)Li3Co trigonal pyramid. In the fifteenth F site, F(15) is bonded to one Li(13), one Li(2), one Li(4), one Li(7), and one Co(4) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(10)Li3Co trigonal pyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid,  an edgeedge with one F(20)Li4Co trigonal bipyramid, and  an edgeedge with one F(6)Li3Co trigonal pyramid. In the sixteenth F site, F(16) is bonded to one Li(1), one Li(15), one Li(2), one Li(8), and one Co(3) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(11)Li3Co trigonal pyramid,  a cornercorner with one F(12)Li3Co trigonal pyramid,  a cornercorner with one F(9)Li3Co trigonal pyramid,  an edgeedge with one F(17)Li4Co trigonal bipyramid,  an edgeedge with one F(18)Li4Co trigonal bipyramid, and  an edgeedge with one F(5)Li3Co trigonal pyramid. In the seventeenth F site, F(17) is bonded to one Li(1), one Li(11), one Li(6), one Li(8), and one Co(2) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(13)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid, and  an edgeedge with one F(12)Li3Co trigonal pyramid. In the eighteenth F site, F(18) is bonded to one Li(2), one Li(7), one Li(8), one Li(9), and one Co(1) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(14)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid,  an edgeedge with one F(16)Li4Co trigonal bipyramid, and  an edgeedge with one F(11)Li3Co trigonal pyramid. In the nineteenth F site, F(19) is bonded to one Li(12), one Li(3), one Li(5), one Li(6), and one Co(4) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(15)Li4Co trigonal bipyramid,  a cornercorner with one F(17)Li4Co trigonal bipyramid,  a cornercorner with one F(20)Li4Co trigonal bipyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(7)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(14)Li4Co trigonal bipyramid, and  an edgeedge with one F(10)Li3Co trigonal pyramid. In the twentieth F site, F(20) is bonded to one Li(10), one Li(4), one Li(5), one Li(7), and one Co(3) atom to form FLi4Co trigonal bipyramids that share  a cornercorner with one F(16)Li4Co trigonal bipyramid,  a cornercorner with one F(18)Li4Co trigonal bipyramid,  a cornercorner with one F(19)Li4Co trigonal bipyramid,  a cornercorner with one F(5)Li3Co trigonal pyramid,  a cornercorner with one F(6)Li3Co trigonal pyramid,  a cornercorner with one F(8)Li3Co trigonal pyramid,  an edgeedge with one F(13)Li4Co trigonal bipyramid,  an edgeedge with one F(15)Li4Co trigonal bipyramid, and  an edgeedge with one F(9)Li3Co trigonal pyramid. is represented by the CIF card [CIF]
data_Li4CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.656
_cell_length_b   5.490
_cell_length_c   6.598
_cell_angle_alpha   102.533
_cell_angle_beta   106.079
_cell_angle_gamma   109.446
_symmetry_Int_Tables_number   1
_cell_volume   112.771
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  0.002  0.001  0.001  1.0
  F  F1  1  0.001  0.501  0.501  1.0
  F  F2  1  0.265  0.411  0.118  1.0
  F  F3  1  0.738  0.591  0.884  1.0
  F  F4  1  0.865  0.049  0.680  1.0
  F  F5  1  0.137  0.952  0.322  1.0
  Li  Li6  1  0.251  0.886  0.616  1.0
  Li  Li7  1  0.751  0.115  0.386  1.0
  Li  Li8  1  0.863  0.530  0.195  1.0
  Li  Li9  1  0.139  0.472  0.807  1.0
  O  O10  1  0.502  0.001  0.001  1.0
[/CIF]
.