Materials Data on LiCuOF by Materials Project
LiCuOF crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six equivalent LiO2F4 octahedra, edges with four equivalent LiO2F4 octahedra, and edges with eight equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and one longer (2.51 Å) Li–O bond lengths. All Li–F bond lengths are 1.98 Å. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with six equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–F bond lengths. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form FLi4Cu2 octahedra that share corners with six equivalent FLi4Cu2 octahedra, edges with four equivalent FLi4Cu2 octahedra, and edges with eight equivalent OLi2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.