Materials Data on LiCuF3 by Materials Project

Abstract

LiCuF3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are three shorter (1.97 Å) and three longer (2.23 Å) Li–F bond lengths. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cu–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids.