Materials Data on CsLiBr2 by Materials Project

Abstract

CsLiBr2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–4.03 Å. Li1+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing LiBr5 trigonal bipyramids. There are one shorter (2.53 Å) and four longer (2.75 Å) Li–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five equivalent Cs1+ and one Li1+ atom to form a mixture of distorted edge and corner-sharing BrCs5Li octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Li1+ atoms.