Li3CuOF3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Cu(1) atom to form FLi5Cu octahedra that share corners with six equivalent F(1)Li5Cu octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent F(1)Li5Cu octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li2Cu4 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted.
Li3CuOF3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Li(1)-O(1) bond length is 2.43 Å. The Li(1)-F(2) bond length is 2.10 Å. All Li(1)-F(1) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. Both Li(2)-F(1) bond lengths are 2.07 Å. All Li(2)-F(2) bond lengths are 2.00 Å. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. All Cu(1)-O(1) bond lengths are 2.00 Å. Both Cu(1)-F(1) bond lengths are 2.45 Å. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Cu(1) atom to form FLi5Cu octahedra that share corners with six equivalent F(1)Li5Cu octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent F(1)Li5Cu octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li2Cu4 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted.