Materials Data on LiTm2Cl5 by Materials Project

Abstract

LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.