Materials Data on CsLi2F3 by Materials Project

Abstract

CsLi2F3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted square co-planar geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.87 Å. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. There are one shorter (1.96 Å) and four longer (2.12 Å) Li–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ atoms to form distorted FLi4 trigonal pyramids that share corners with four equivalent FCs4Li2 octahedra, corners with four equivalent FLi4 trigonal pyramids, and edges with four equivalent FLi4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Li1+ atoms to form distorted FCs4Li2 octahedra that share corners with four equivalent FCs4Li2 octahedra, corners with eight equivalent FLi4 trigonal pyramids, and edges with four equivalent FCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.