The crystal structure described by Li6Mn(OF)3 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one F(12), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(4), one F(11), and one F(5) atom. In the third Li site, Li(3) is bonded to one O(12), one O(8), one F(1), one F(3), and one F(8) atom to form LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid, edges with two equivalent Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. In the fourth Li site, Li(4) is bonded to one O(11), one O(7), one F(2), one F(4), and one F(7) atom to form LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(7), one F(4), and one F(8) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid, corners with two equivalent Li(13)O3F2 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(4)O2F3 square pyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-75°. In the sixth Li site, Li(6) is bonded to one O(2), one O(8), one F(3), and one F(7) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid, corners with two equivalent Li(14)O3F2 trigonal bipyramids,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(3)O2F3 square pyramid, and  an edgeedge with one Li(11)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-75°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(3), one O(5), one F(1), and one F(5) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(4), one O(6), one F(2), and one F(6) atom. In the ninth Li site, Li(9) is bonded to one O(2), one O(3), one F(11), one F(5), and one F(9) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(14)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the tenth Li site, Li(10) is bonded to one O(1), one O(4), one F(10), one F(12), and one F(6) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(14)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the eleventh Li site, Li(11) is bonded to one O(11), one O(9), one F(2), one F(3), and one F(7) atom to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 26°. In the twelfth Li site, Li(12) is bonded to one O(10), one O(12), one F(1), one F(4), and one F(8) atom to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 26°. In the thirteenth Li site, Li(13) is bonded to one O(1), one O(3), one O(7), one F(12), and one F(9) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid, corners with two equivalent Li(5)O2F2 trigonal pyramids,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(22)O2F3 square pyramid, and  an edgeedge with one Li(9)O2F3 square pyramid. The corner-sharing octahedral tilt angles are 17°. In the fourteenth Li site, Li(14) is bonded to one O(2), one O(4), one O(8), one F(10), and one F(11) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid, corners with two equivalent Li(6)O2F2 trigonal pyramids,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(21)O2F3 square pyramid, and  an edgeedge with one Li(9)O2F3 square pyramid. The corner-sharing octahedral tilt angles are 17°. In the fifteenth Li site, Li(15) is bonded to one O(12), one O(5), one O(9), one F(1), and one F(3) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. In the sixteenth Li site, Li(16) is bonded to one O(10), one O(11), one O(6), one F(2), and one F(4) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. In the seventeenth Li site, Li(17) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(9), one F(11), and one F(5) atom. In the eighteenth Li site, Li(18) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one F(12), and one F(6) atom. In the nineteenth Li site, Li(19) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(8), one F(10), and one F(7) atom. In the twentieth Li site, Li(20) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(7), one F(8), and one F(9) atom. In the twenty-first Li site, Li(21) is bonded to one O(2), one O(8), one F(11), one F(8), and one F(9) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid, edges with two equivalent Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(9)O2F3 square pyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second Li site, Li(22) is bonded to one O(1), one O(7), one F(10), one F(12), and one F(7) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-third Li site, Li(23) is bonded in a distorted see-saw-like geometry to one O(11), one O(6), one O(9), and one F(2) atom. In the twenty-fourth Li site, Li(24) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(5), and one F(1) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(5), one F(1), one F(12), and one F(6) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(15)O3F2 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(7), one F(10), one F(4), and one F(7) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Li(10)O2F3 square pyramid, edges with two equivalent Li(22)O2F3 square pyramids, edges with two equivalent Li(4)O2F3 square pyramids,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(4), one O(6), one O(9), one F(11), one F(2), and one F(5) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(9)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid, and  an edgeedge with one Li(16)O3F2 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(2), one O(8), one F(3), one F(8), and one F(9) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Li(9)O2F3 square pyramid, edges with two equivalent Li(21)O2F3 square pyramids, edges with two equivalent Li(3)O2F3 square pyramids,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(13), one Li(22), one Li(5), and one Mn(2) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(11)Li5Mn octahedra,  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra, edges with two equivalent O(7)Li5Mn octahedra, edges with two equivalent F(12)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-21°. In the second O site, O(2) is bonded to one Li(14), one Li(2), one Li(21), one Li(6), one Li(9), and one Mn(4) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(12)Li5Mn octahedra,  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(8)Li5Mn octahedra, edges with two equivalent F(11)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-21°. In the third O site, O(3) is bonded to one Li(1), one Li(13), one Li(17), one Li(7), one Li(9), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one F(1)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid,  an edgeedge with one O(5)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fourth O site, O(4) is bonded to one Li(10), one Li(14), one Li(18), one Li(2), one Li(8), and one Mn(3) atom to form OLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(2)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid,  an edgeedge with one O(6)Li4Mn trigonal bipyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fifth O site, O(5) is bonded to one Li(15), one Li(17), one Li(24), one Li(7), and one Mn(1) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra, and edges with two equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 22-83°. In the sixth O site, O(6) is bonded to one Li(16), one Li(18), one Li(23), one Li(8), and one Mn(3) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and  an edgeedge with one F(6)Li4Mn square pyramid. The corner-sharing octahedral tilt angles range from 22-83°. In the seventh O site, O(7) is bonded to one Li(13), one Li(20), one Li(22), one Li(4), one Li(5), and one Mn(2) atom to form OLi5Mn octahedra that share  a cornercorner with one O(12)Li5Mn octahedra,  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra,  an edgeedge with one F(10)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-15°. In the eighth O site, O(8) is bonded to one Li(14), one Li(19), one Li(21), one Li(3), one Li(6), and one Mn(4) atom to form OLi5Mn octahedra that share  a cornercorner with one O(11)Li5Mn octahedra,  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra,  an edgeedge with one F(10)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-15°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(11), one Li(15), one Li(17), one Li(23), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(12), one Li(16), one Li(18), one Li(24), and one Mn(1) atom. In the eleventh O site, O(11) is bonded to one Li(11), one Li(16), one Li(19), one Li(23), one Li(4), and one Mn(2) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with two equivalent F(7)Li5Mn octahedra,  an edgeedge with one O(6)Li4Mn trigonal bipyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-15°. In the twelfth O site, O(12) is bonded to one Li(12), one Li(15), one Li(20), one Li(24), one Li(3), and one Mn(4) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(8)Li5Mn octahedra,  an edgeedge with one O(5)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-15°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(12), one Li(15), one Li(24), one Li(3), one Li(7), and one Mn(1) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(12)Li5Mn octahedra, and edges with two equivalent O(5)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-10°. In the second F site, F(2) is bonded to one Li(11), one Li(16), one Li(23), one Li(4), one Li(8), and one Mn(3) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra, edges with two equivalent O(11)Li5Mn octahedra, and edges with two equivalent O(6)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-10°. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(11), one Li(15), one Li(3), one Li(6), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one Li(12), one Li(16), one Li(4), one Li(5), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one Li(17), one Li(2), one Li(7), one Li(9), and one Mn(3) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(10), one Li(18), one Li(8), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent F(12)Li5Mn octahedra, and  an edgeedge with one O(6)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-90°. In the seventh F site, F(7) is bonded to one Li(11), one Li(19), one Li(22), one Li(4), one Li(6), and one Mn(2) atom to form FLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(2)Li5Mn octahedra, edges with two equivalent O(11)Li5Mn octahedra, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-21°. In the eighth F site, F(8) is bonded to one Li(12), one Li(20), one Li(21), one Li(3), one Li(5), and one Mn(4) atom to form FLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(1)Li5Mn octahedra, edges with two equivalent O(12)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-21°. In the ninth F site, F(9) is bonded to one Li(13), one Li(20), one Li(21), one Li(9), and one Mn(4) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra, and  an edgeedge with one F(8)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 19-91°. In the tenth F site, F(10) is bonded to one Li(10), one Li(14), one Li(19), one Li(22), and one Mn(2) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra, and  an edgeedge with one F(7)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 19-91°. In the eleventh F site, F(11) is bonded to one Li(14), one Li(17), one Li(2), one Li(21), one Li(9), and one Mn(3) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-20°. In the twelfth F site, F(12) is bonded to one Li(1), one Li(10), one Li(13), one Li(18), one Li(22), and one Mn(1) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent F(6)Li4Mn square pyramids, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.170
_cell_length_c   10.449
_cell_angle_alpha   81.832
_cell_angle_beta   77.935
_cell_angle_gamma   99.841
_symmetry_Int_Tables_number   1
_cell_volume   263.393
_cell_formula_units_Z   2
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
  F  F0  1  0.941  0.260  0.309  1.0
  F  F1  1  0.638  0.121  0.124  1.0
  F  F2  1  0.225  0.294  0.550  1.0
  F  F3  1  0.226  0.341  0.025  1.0
  F  F4  1  0.360  0.892  0.876  1.0
  F  F5  1  0.086  0.737  0.682  1.0
  Li  Li6  1  0.912  0.371  0.657  1.0
  Li  Li7  1  0.888  0.457  0.132  1.0
  Li  Li8  1  0.614  0.308  0.955  1.0
  Li  Li9  1  0.602  0.303  0.466  1.0
  Li  Li10  1  0.300  0.075  0.711  1.0
  Li  Li11  1  0.258  0.089  0.220  1.0
  Li  Li12  1  0.735  0.901  0.791  1.0
  Li  Li13  1  0.692  0.916  0.298  1.0
  Li  Li14  1  0.441  0.763  0.541  1.0
  Li  Li15  1  0.404  0.714  0.043  1.0
  Li  Li16  1  0.087  0.559  0.861  1.0
  Li  Li17  1  0.075  0.627  0.334  1.0
  Mn  Mn18  1  0.986  0.968  0.500  1.0
  Mn  Mn19  1  0.985  0.982  0.998  1.0
  O  O20  1  0.942  0.200  0.841  1.0
  O  O21  1  0.678  0.060  0.611  1.0
  O  O22  1  0.771  0.675  0.458  1.0
  O  O23  1  0.772  0.663  0.972  1.0
  O  O24  1  0.314  0.922  0.389  1.0
  O  O25  1  0.068  0.802  0.152  1.0
[/CIF]
.
The crystal structure described by Li6Mn(OF)3 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one F(12), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(4), one F(11), and one F(5) atom. In the third Li site, Li(3) is bonded to one O(12), one O(8), one F(1), one F(3), and one F(8) atom to form LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid, edges with two equivalent Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. In the fourth Li site, Li(4) is bonded to one O(11), one O(7), one F(2), one F(4), and one F(7) atom to form LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(7), one F(4), and one F(8) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid, corners with two equivalent Li(13)O3F2 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(4)O2F3 square pyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-75°. In the sixth Li site, Li(6) is bonded to one O(2), one O(8), one F(3), and one F(7) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid, corners with two equivalent Li(14)O3F2 trigonal bipyramids,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(3)O2F3 square pyramid, and  an edgeedge with one Li(11)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-75°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(3), one O(5), one F(1), and one F(5) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(4), one O(6), one F(2), and one F(6) atom. In the ninth Li site, Li(9) is bonded to one O(2), one O(3), one F(11), one F(5), and one F(9) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(21)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(14)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the tenth Li site, Li(10) is bonded to one O(1), one O(4), one F(10), one F(12), and one F(6) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(22)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(14)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the eleventh Li site, Li(11) is bonded to one O(11), one O(9), one F(2), one F(3), and one F(7) atom to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 26°. In the twelfth Li site, Li(12) is bonded to one O(10), one O(12), one F(1), one F(4), and one F(8) atom to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 26°. In the thirteenth Li site, Li(13) is bonded to one O(1), one O(3), one O(7), one F(12), and one F(9) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid, corners with two equivalent Li(5)O2F2 trigonal pyramids,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(22)O2F3 square pyramid, and  an edgeedge with one Li(9)O2F3 square pyramid. The corner-sharing octahedral tilt angles are 17°. In the fourteenth Li site, Li(14) is bonded to one O(2), one O(4), one O(8), one F(10), and one F(11) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid, corners with two equivalent Li(6)O2F2 trigonal pyramids,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(21)O2F3 square pyramid, and  an edgeedge with one Li(9)O2F3 square pyramid. The corner-sharing octahedral tilt angles are 17°. In the fifteenth Li site, Li(15) is bonded to one O(12), one O(5), one O(9), one F(1), and one F(3) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Mn(1)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. In the sixteenth Li site, Li(16) is bonded to one O(10), one O(11), one O(6), one F(2), and one F(4) atom to form distorted LiO3F2 trigonal bipyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid, and  an edgeedge with one Li(12)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. In the seventeenth Li site, Li(17) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(9), one F(11), and one F(5) atom. In the eighteenth Li site, Li(18) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one F(12), and one F(6) atom. In the nineteenth Li site, Li(19) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(8), one F(10), and one F(7) atom. In the twentieth Li site, Li(20) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(7), one F(8), and one F(9) atom. In the twenty-first Li site, Li(21) is bonded to one O(2), one O(8), one F(11), one F(8), and one F(9) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(3)O3F3 octahedra,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid, edges with two equivalent Mn(4)O3F3 octahedra,  an edgeedge with one Li(3)O2F3 square pyramid,  an edgeedge with one Li(9)O2F3 square pyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second Li site, Li(22) is bonded to one O(1), one O(7), one F(10), one F(12), and one F(7) atom to form distorted LiO2F3 square pyramids that share  a cornercorner with one Mn(1)O3F3 octahedra,  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(4)O2F3 square pyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-third Li site, Li(23) is bonded in a distorted see-saw-like geometry to one O(11), one O(6), one O(9), and one F(2) atom. In the twenty-fourth Li site, Li(24) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(5), and one F(1) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(5), one F(1), one F(12), and one F(6) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(22)O2F3 square pyramid,  a cornercorner with one Li(3)O2F3 square pyramid,  a cornercorner with one Li(9)O2F3 square pyramid,  a cornercorner with one Li(16)O3F2 trigonal bipyramid,  an edgeedge with one Li(10)O2F3 square pyramid,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid, and  an edgeedge with one Li(15)O3F2 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(7), one F(10), one F(4), and one F(7) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(12)O2F3 trigonal bipyramid,  a cornercorner with one Li(14)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Li(10)O2F3 square pyramid, edges with two equivalent Li(22)O2F3 square pyramids, edges with two equivalent Li(4)O2F3 square pyramids,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(13)O3F2 trigonal bipyramid,  an edgeedge with one Li(16)O3F2 trigonal bipyramid, and  an edgeedge with one Li(5)O2F2 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(4), one O(6), one O(9), one F(11), one F(2), and one F(5) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(10)O2F3 square pyramid,  a cornercorner with one Li(21)O2F3 square pyramid,  a cornercorner with one Li(4)O2F3 square pyramid,  a cornercorner with one Li(15)O3F2 trigonal bipyramid,  an edgeedge with one Li(9)O2F3 square pyramid,  an edgeedge with one Li(11)O2F3 trigonal bipyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid, and  an edgeedge with one Li(16)O3F2 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(2), one O(8), one F(3), one F(8), and one F(9) atom to form MnO3F3 octahedra that share  a cornercorner with one Li(11)O2F3 trigonal bipyramid,  a cornercorner with one Li(13)O3F2 trigonal bipyramid,  a cornercorner with one Li(5)O2F2 trigonal pyramid,  a cornercorner with one Li(6)O2F2 trigonal pyramid,  an edgeedge with one Li(9)O2F3 square pyramid, edges with two equivalent Li(21)O2F3 square pyramids, edges with two equivalent Li(3)O2F3 square pyramids,  an edgeedge with one Li(12)O2F3 trigonal bipyramid,  an edgeedge with one Li(14)O3F2 trigonal bipyramid,  an edgeedge with one Li(15)O3F2 trigonal bipyramid, and  an edgeedge with one Li(6)O2F2 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(13), one Li(22), one Li(5), and one Mn(2) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(11)Li5Mn octahedra,  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra, edges with two equivalent O(7)Li5Mn octahedra, edges with two equivalent F(12)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-21°. In the second O site, O(2) is bonded to one Li(14), one Li(2), one Li(21), one Li(6), one Li(9), and one Mn(4) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(12)Li5Mn octahedra,  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(8)Li5Mn octahedra, edges with two equivalent F(11)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-21°. In the third O site, O(3) is bonded to one Li(1), one Li(13), one Li(17), one Li(7), one Li(9), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one F(1)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid,  an edgeedge with one O(5)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fourth O site, O(4) is bonded to one Li(10), one Li(14), one Li(18), one Li(2), one Li(8), and one Mn(3) atom to form OLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(2)Li5Mn octahedra,  an edgeedge with one F(6)Li4Mn square pyramid,  an edgeedge with one O(6)Li4Mn trigonal bipyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fifth O site, O(5) is bonded to one Li(15), one Li(17), one Li(24), one Li(7), and one Mn(1) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra, and edges with two equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 22-83°. In the sixth O site, O(6) is bonded to one Li(16), one Li(18), one Li(23), one Li(8), and one Mn(3) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and  an edgeedge with one F(6)Li4Mn square pyramid. The corner-sharing octahedral tilt angles range from 22-83°. In the seventh O site, O(7) is bonded to one Li(13), one Li(20), one Li(22), one Li(4), one Li(5), and one Mn(2) atom to form OLi5Mn octahedra that share  a cornercorner with one O(12)Li5Mn octahedra,  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra,  an edgeedge with one F(10)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-15°. In the eighth O site, O(8) is bonded to one Li(14), one Li(19), one Li(21), one Li(3), one Li(6), and one Mn(4) atom to form OLi5Mn octahedra that share  a cornercorner with one O(11)Li5Mn octahedra,  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra,  an edgeedge with one F(10)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-15°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(11), one Li(15), one Li(17), one Li(23), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(12), one Li(16), one Li(18), one Li(24), and one Mn(1) atom. In the eleventh O site, O(11) is bonded to one Li(11), one Li(16), one Li(19), one Li(23), one Li(4), and one Mn(2) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with two equivalent F(7)Li5Mn octahedra,  an edgeedge with one O(6)Li4Mn trigonal bipyramid, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-15°. In the twelfth O site, O(12) is bonded to one Li(12), one Li(15), one Li(20), one Li(24), one Li(3), and one Mn(4) atom to form distorted OLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(8)Li5Mn octahedra,  an edgeedge with one O(5)Li4Mn trigonal bipyramid, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-15°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(12), one Li(15), one Li(24), one Li(3), one Li(7), and one Mn(1) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one F(8)Li5Mn octahedra, edges with two equivalent O(12)Li5Mn octahedra, and edges with two equivalent O(5)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-10°. In the second F site, F(2) is bonded to one Li(11), one Li(16), one Li(23), one Li(4), one Li(8), and one Mn(3) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one F(7)Li5Mn octahedra, edges with two equivalent O(11)Li5Mn octahedra, and edges with two equivalent O(6)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-10°. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(11), one Li(15), one Li(3), one Li(6), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one Li(12), one Li(16), one Li(4), one Li(5), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one Li(17), one Li(2), one Li(7), one Li(9), and one Mn(3) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(10), one Li(18), one Li(8), and one Mn(1) atom to form distorted FLi4Mn square pyramids that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent F(12)Li5Mn octahedra, and  an edgeedge with one O(6)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-90°. In the seventh F site, F(7) is bonded to one Li(11), one Li(19), one Li(22), one Li(4), one Li(6), and one Mn(2) atom to form FLi5Mn octahedra that share  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one O(7)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(2)Li5Mn octahedra, edges with two equivalent O(11)Li5Mn octahedra, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-21°. In the eighth F site, F(8) is bonded to one Li(12), one Li(20), one Li(21), one Li(3), one Li(5), and one Mn(4) atom to form FLi5Mn octahedra that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(8)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(1)Li5Mn octahedra, edges with two equivalent O(12)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-21°. In the ninth F site, F(9) is bonded to one Li(13), one Li(20), one Li(21), one Li(9), and one Mn(4) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one F(12)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  an edgeedge with one O(12)Li5Mn octahedra,  an edgeedge with one O(2)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(11)Li5Mn octahedra, and  an edgeedge with one F(8)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 19-91°. In the tenth F site, F(10) is bonded to one Li(10), one Li(14), one Li(19), one Li(22), and one Mn(2) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li5Mn octahedra,  a cornercorner with one O(2)Li5Mn octahedra,  a cornercorner with one F(11)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one F(6)Li4Mn square pyramid,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(11)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra,  an edgeedge with one F(12)Li5Mn octahedra, and  an edgeedge with one F(7)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 19-91°. In the eleventh F site, F(11) is bonded to one Li(14), one Li(17), one Li(2), one Li(21), one Li(9), and one Mn(3) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(4)Li5Mn octahedra,  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(8)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  a cornercorner with one F(10)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(8)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, and  an edgeedge with one F(9)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-20°. In the twelfth F site, F(12) is bonded to one Li(1), one Li(10), one Li(13), one Li(18), one Li(22), and one Mn(1) atom to form distorted FLi5Mn octahedra that share  a cornercorner with one O(3)Li5Mn octahedra,  a cornercorner with one F(1)Li5Mn octahedra,  a cornercorner with one F(7)Li5Mn octahedra,  a cornercorner with one O(5)Li4Mn trigonal bipyramid,  a cornercorner with one O(6)Li4Mn trigonal bipyramid,  a cornercorner with one F(9)Li4Mn trigonal bipyramid,  an edgeedge with one O(3)Li5Mn octahedra,  an edgeedge with one O(4)Li5Mn octahedra,  an edgeedge with one O(7)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent F(6)Li4Mn square pyramids, and  an edgeedge with one F(10)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.170
_cell_length_c   10.449
_cell_angle_alpha   81.832
_cell_angle_beta   77.935
_cell_angle_gamma   99.841
_symmetry_Int_Tables_number   1
_cell_volume   263.393
_cell_formula_units_Z   2
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
  F  F0  1  0.941  0.260  0.309  1.0
  F  F1  1  0.638  0.121  0.124  1.0
  F  F2  1  0.225  0.294  0.550  1.0
  F  F3  1  0.226  0.341  0.025  1.0
  F  F4  1  0.360  0.892  0.876  1.0
  F  F5  1  0.086  0.737  0.682  1.0
  Li  Li6  1  0.912  0.371  0.657  1.0
  Li  Li7  1  0.888  0.457  0.132  1.0
  Li  Li8  1  0.614  0.308  0.955  1.0
  Li  Li9  1  0.602  0.303  0.466  1.0
  Li  Li10  1  0.300  0.075  0.711  1.0
  Li  Li11  1  0.258  0.089  0.220  1.0
  Li  Li12  1  0.735  0.901  0.791  1.0
  Li  Li13  1  0.692  0.916  0.298  1.0
  Li  Li14  1  0.441  0.763  0.541  1.0
  Li  Li15  1  0.404  0.714  0.043  1.0
  Li  Li16  1  0.087  0.559  0.861  1.0
  Li  Li17  1  0.075  0.627  0.334  1.0
  Mn  Mn18  1  0.986  0.968  0.500  1.0
  Mn  Mn19  1  0.985  0.982  0.998  1.0
  O  O20  1  0.942  0.200  0.841  1.0
  O  O21  1  0.678  0.060  0.611  1.0
  O  O22  1  0.771  0.675  0.458  1.0
  O  O23  1  0.772  0.663  0.972  1.0
  O  O24  1  0.314  0.922  0.389  1.0
  O  O25  1  0.068  0.802  0.152  1.0
[/CIF]
.