Materials Data on Li3CuOF3 by Materials Project

Abstract

Li3CuOF3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent LiOF5 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Li–O bond length is 2.43 Å. There are four shorter (2.00 Å) and one longer (2.10 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.45 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with two equivalent FLi6 octahedra, corners with four equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu2+ atom to form FLi5Cu octahedra that share corners with six equivalent FLi5Cu octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent OLi2Cu4 octahedra, corners with four equivalent FLi6 octahedra, and edges with twelve FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°.