Li5NiOF5 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Li site, Li(3) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra, corners with five equivalent Li(3)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(2)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(2) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(3)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(2)Li5Ni octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(3), four equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li6 octahedra, corners with five equivalent F(2)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(1), one Li(2), and four equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra, corners with five equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li5Ni octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li5NiOF5 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-F(3) bond lengths are 2.03 Å. All Li(1)-F(1) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-F(3) bond length is 2.07 Å. All Li(2)-F(2) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra, corners with five equivalent Li(3)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(3)-F(1) bond length is 2.02 Å. The Li(3)-F(2) bond length is 2.02 Å. All Li(3)-F(3) bond lengths are 2.05 Å. Ni(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(2)OF5 octahedra. The corner-sharing octahedra are not tilted. All Ni(1)-O(1) bond lengths are 2.05 Å. Both Ni(1)-F(2) bond lengths are 2.17 Å. O(1) is bonded to two equivalent Li(2) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(3)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(2)Li5Ni octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(3), four equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li6 octahedra, corners with five equivalent F(2)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(1), one Li(2), and four equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra, corners with five equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li5Ni octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.