LiCuOF crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Cu(1)O4F2 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 six equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 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 six equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form distorted FLi4Cu2 octahedra that share corners with six equivalent F(1)Li4Cu2 octahedra, edges with four equivalent F(1)Li4Cu2 octahedra, and edges with eight equivalent O(1)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted.
LiCuOF crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(1) bond lengths are 2.49 Å. All Li(1)-F(1) bond lengths are 1.98 Å. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with six equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedra are not tilted. All Cu(1)-O(1) bond lengths are 1.98 Å. Both Cu(1)-F(1) bond lengths are 2.49 Å. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form distorted FLi4Cu2 octahedra that share corners with six equivalent F(1)Li4Cu2 octahedra, edges with four equivalent F(1)Li4Cu2 octahedra, and edges with eight equivalent O(1)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted.