Li6CoOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(6)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Li site, Li(4) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(5)F6 octahedra,  a cornercorner with one Co(2)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Li site, Li(5) is bonded to one F(3), two equivalent F(5), and three equivalent F(6) atoms to form LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the sixth Li site, Li(6) is bonded to one F(4), two equivalent F(6), and three equivalent F(5) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(5)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(1), one Li(2), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share  a cornercorner with one F(3)Li6 octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Co(2) atom to form FLi5Co octahedra that share  a cornercorner with one F(1)Li5Co octahedra,  a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth F site, F(4) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(5), and three equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(6)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted. In the sixth F site, F(6) is bonded to one Li(4), two equivalent Li(6), and three equivalent Li(5) atoms to form FLi6 octahedra that share  a cornercorner with one F(1)Li5Co octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted.
Li6CoOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(6)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-F(4) bond length is 2.08 Å. Both Li(1)-F(1) bond lengths are 2.06 Å. Both Li(1)-F(2) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(2)-O(1) bond length is 2.14 Å. The Li(2)-F(3) bond length is 2.08 Å. Both Li(2)-F(1) bond lengths are 2.05 Å. Both Li(2)-F(2) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(3)-F(2) bond length is 2.02 Å. The Li(3)-F(5) bond length is 2.03 Å. Both Li(3)-F(3) bond lengths are 2.05 Å. Both Li(3)-F(4) bond lengths are 2.05 Å. In the fourth Li site, Li(4) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(5)F6 octahedra,  a cornercorner with one Co(2)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(4)-F(1) bond length is 2.03 Å. The Li(4)-F(6) bond length is 2.03 Å. Both Li(4)-F(3) bond lengths are 2.05 Å. Both Li(4)-F(4) bond lengths are 2.05 Å. In the fifth Li site, Li(5) is bonded to one F(3), two equivalent F(5), and three equivalent F(6) atoms to form LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. The Li(5)-F(3) bond length is 2.03 Å. Both Li(5)-F(5) bond lengths are 2.05 Å. There is one shorter (2.04 Å) and two longer (2.05 Å) Li(5)-F(6) bond lengths. In the sixth Li site, Li(6) is bonded to one F(4), two equivalent F(6), and three equivalent F(5) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(5)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. The Li(6)-F(4) bond length is 2.04 Å. Both Li(6)-F(6) bond lengths are 2.05 Å. There is one shorter (2.04 Å) and two longer (2.05 Å) Li(6)-F(5) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-F(2) bond lengths are 2.24 Å. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Co(2)-O(1) bond lengths are 2.05 Å. Both Co(2)-F(1) bond lengths are 2.24 Å. O(1) is bonded to one Li(1), one Li(2), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share  a cornercorner with one F(3)Li6 octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Co(2) atom to form FLi5Co octahedra that share  a cornercorner with one F(1)Li5Co octahedra,  a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth F site, F(4) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(5), and three equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(6)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted. In the sixth F site, F(6) is bonded to one Li(4), two equivalent Li(6), and three equivalent Li(5) atoms to form FLi6 octahedra that share  a cornercorner with one F(1)Li5Co octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted.