The compound described by Li4Mn3(OF3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one F(1), one F(4), one F(7), and one F(9) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(1)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(2)O2F4 octahedra,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(6)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 4-18°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(10), one F(2), one F(3), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 octahedra,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)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 5-18°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one F(1), one F(11), one F(4), and one F(6) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(6)O2F4 octahedra,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-17°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one F(12), one F(2), one F(3), and one F(5) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(1)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)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 octahedral tilt angles range from 4-18°. In the fifth Li site, Li(5) is bonded to one O(2), one F(11), one F(2), one F(5), and one F(8) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-82°. In the sixth Li site, Li(6) is bonded to one O(1), one F(1), one F(12), one F(6), and one F(7) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-82°. In the seventh Li site, Li(7) is bonded to one O(3), one F(10), one F(4), one F(6), and one F(7) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-82°. In the eighth Li site, Li(8) is bonded to one O(4), one F(3), one F(5), one F(8), and one F(9) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Li(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-82°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(2), one F(4), one F(6), and one F(8) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Li(5)OF4 trigonal bipyramids, corners with two equivalent Li(7)OF4 trigonal bipyramids,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  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 4°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one F(11), one F(2), one F(5), and one F(9) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Li(1)O2F4 octahedra,  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 Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one F(10), one F(12), one F(4), and one F(7) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Li(3)O2F4 octahedra, corners with two equivalent Li(6)OF4 trigonal bipyramids, corners with two equivalent Li(8)OF4 trigonal bipyramids,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  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 4-5°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(4), one F(1), one F(10), one F(12), and one F(6) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(3)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one F(11), one F(3), one F(8), and one F(9) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with two equivalent Li(3)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), one Mn(2), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid, corners with two equivalent F(7)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid, corners with two equivalent F(8)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(7), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(3)Li3Mn2 square pyramid, corners with two equivalent F(6)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(8), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(4)Li3Mn2 square pyramid, corners with two equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), one Li(6), one Mn(4), and one Mn(5) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second F site, F(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the third F site, F(3) is bonded to one Li(2), one Li(4), one Li(8), one Mn(4), and one Mn(6) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(7), one Mn(1), and one Mn(3) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the fifth F site, F(5) is bonded to one Li(4), one Li(5), one Li(8), one Mn(2), and one Mn(4) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the sixth F site, F(6) is bonded to one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(5) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the seventh F site, F(7) is bonded to one Li(1), one Li(6), one Li(7), one Mn(3), and one Mn(4) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid, and  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the eighth F site, F(8) is bonded to one Li(2), one Li(5), one Li(8), one Mn(1), and one Mn(6) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(8), one Mn(2), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(7), one Mn(3), and one Mn(5) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Mn(2), and one Mn(6) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li4Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.433
_cell_length_c   6.193
_cell_angle_alpha   110.099
_cell_angle_beta   93.553
_cell_angle_gamma   79.589
_symmetry_Int_Tables_number   1
_cell_volume   168.543
_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
  F  F0  1  0.123  0.237  0.295  1.0
  F  F1  1  0.379  0.764  0.955  1.0
  F  F2  1  0.393  0.807  0.439  1.0
  F  F3  1  0.108  0.192  0.811  1.0
  F  F4  1  0.820  0.753  0.713  1.0
  F  F5  1  0.679  0.247  0.537  1.0
  Li  Li6  1  0.976  0.976  0.998  1.0
  Li  Li7  1  0.523  0.024  0.252  1.0
  Li  Li8  1  0.031  0.016  0.470  1.0
  Li  Li9  1  0.469  0.984  0.780  1.0
  Mn  Mn10  1  0.250  0.500  0.125  1.0
  Mn  Mn11  1  0.758  0.518  0.363  1.0
  Mn  Mn12  1  0.742  0.482  0.887  1.0
  O  O13  1  0.900  0.735  0.186  1.0
  O  O14  1  0.599  0.266  0.064  1.0
[/CIF]
.
The compound described by Li4Mn3(OF3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one F(1), one F(4), one F(7), and one F(9) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(1)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(2)O2F4 octahedra,  a cornercorner with one Li(6)OF4 trigonal bipyramid,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(6)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 4-18°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(10), one F(2), one F(3), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 octahedra,  a cornercorner with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)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 5-18°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one F(1), one F(11), one F(4), and one F(6) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(6)O2F4 octahedra,  a cornercorner with one Li(7)OF4 trigonal bipyramid,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-17°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one F(12), one F(2), one F(3), and one F(5) atom to form LiO2F4 octahedra that share  a cornercorner with one Mn(1)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  a cornercorner with one Li(8)OF4 trigonal bipyramid,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)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 octahedral tilt angles range from 4-18°. In the fifth Li site, Li(5) is bonded to one O(2), one F(11), one F(2), one F(5), and one F(8) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-82°. In the sixth Li site, Li(6) is bonded to one O(1), one F(1), one F(12), one F(6), and one F(7) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-82°. In the seventh Li site, Li(7) is bonded to one O(3), one F(10), one F(4), one F(6), and one F(7) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra, and  an edgeedge with one Li(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-82°. In the eighth Li site, Li(8) is bonded to one O(4), one F(3), one F(5), one F(8), and one F(9) atom to form LiOF4 trigonal bipyramids that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Mn(3)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra,  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Li(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-82°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(2), one F(4), one F(6), and one F(8) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Li(5)OF4 trigonal bipyramids, corners with two equivalent Li(7)OF4 trigonal bipyramids,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  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 4°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one F(11), one F(2), one F(5), and one F(9) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Li(1)O2F4 octahedra,  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 Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(6)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one F(10), one F(12), one F(4), and one F(7) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Li(3)O2F4 octahedra, corners with two equivalent Li(6)OF4 trigonal bipyramids, corners with two equivalent Li(8)OF4 trigonal bipyramids,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra,  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 4-5°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(4), one F(1), one F(10), one F(12), and one F(6) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(3)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Li(6)OF4 trigonal bipyramid, and  an edgeedge with one Li(7)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-18°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one F(11), one F(3), one F(8), and one F(9) atom to form MnO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with two equivalent Li(3)O2F4 octahedra,  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 Li(1)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(5)OF4 trigonal bipyramid, and  an edgeedge with one Li(8)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), one Mn(2), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid, corners with two equivalent F(7)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid, corners with two equivalent F(8)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(7), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(3)Li3Mn2 square pyramid, corners with two equivalent F(6)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(8), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(4)Li3Mn2 square pyramid, corners with two equivalent F(5)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid,  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedra are not tilted. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), one Li(6), one Mn(4), and one Mn(5) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(4)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second F site, F(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(3)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the third F site, F(3) is bonded to one Li(2), one Li(4), one Li(8), one Mn(4), and one Mn(6) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(7), one Mn(1), and one Mn(3) atom to form FLi3Mn2 square pyramids that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the fifth F site, F(5) is bonded to one Li(4), one Li(5), one Li(8), one Mn(2), and one Mn(4) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(7)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid, and  an edgeedge with one F(8)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the sixth F site, F(6) is bonded to one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(5) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(8)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid, and  an edgeedge with one F(7)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the seventh F site, F(7) is bonded to one Li(1), one Li(6), one Li(7), one Mn(3), and one Mn(4) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn3 octahedra,  a cornercorner with one F(1)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(5)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(1)Li3Mn2 square pyramid,  an edgeedge with one F(4)Li3Mn2 square pyramid, and  an edgeedge with one F(6)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the eighth F site, F(8) is bonded to one Li(2), one Li(5), one Li(8), one Mn(1), and one Mn(6) atom to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn3 octahedra,  a cornercorner with one F(2)Li3Mn2 square pyramid,  a cornercorner with one F(3)Li3Mn2 square pyramid,  a cornercorner with one F(4)Li3Mn2 square pyramid,  a cornercorner with one F(6)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one F(2)Li3Mn2 square pyramid,  an edgeedge with one F(3)Li3Mn2 square pyramid, and  an edgeedge with one F(5)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(8), one Mn(2), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(7), one Mn(3), and one Mn(5) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Mn(2), and one Mn(6) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li4Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.433
_cell_length_c   6.193
_cell_angle_alpha   110.099
_cell_angle_beta   93.553
_cell_angle_gamma   79.589
_symmetry_Int_Tables_number   1
_cell_volume   168.543
_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
  F  F0  1  0.123  0.237  0.295  1.0
  F  F1  1  0.379  0.764  0.955  1.0
  F  F2  1  0.393  0.807  0.439  1.0
  F  F3  1  0.108  0.192  0.811  1.0
  F  F4  1  0.820  0.753  0.713  1.0
  F  F5  1  0.679  0.247  0.537  1.0
  Li  Li6  1  0.976  0.976  0.998  1.0
  Li  Li7  1  0.523  0.024  0.252  1.0
  Li  Li8  1  0.031  0.016  0.470  1.0
  Li  Li9  1  0.469  0.984  0.780  1.0
  Mn  Mn10  1  0.250  0.500  0.125  1.0
  Mn  Mn11  1  0.758  0.518  0.363  1.0
  Mn  Mn12  1  0.742  0.482  0.887  1.0
  O  O13  1  0.900  0.735  0.186  1.0
  O  O14  1  0.599  0.266  0.064  1.0
[/CIF]
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