Materials Data on CsLiCl2 by Materials Project

Abstract

LiClCsCl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to nine Cl1- atoms to form distorted CsCl9 square pyramids that share corners with four equivalent CsCl9 square pyramids, corners with five equivalent LiCl5 trigonal bipyramids, edges with eight equivalent CsCl9 square pyramids, faces with four equivalent CsCl9 square pyramids, and faces with five equivalent LiCl5 trigonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.51–3.84 Å. Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with five equivalent CsCl9 square pyramids, corners with four equivalent LiCl5 trigonal bipyramids, edges with four equivalent LiCl5 trigonal bipyramids, and faces with five equivalent CsCl9 square pyramids. There are one shorter (2.37 Å) and four longer (2.60 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Li1+ atom to form a mixture of distorted edge and corner-sharing ClCs5Li octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Li1+ atoms.