Materials Data on CsLi2Br3 by Materials Project

Abstract

CsLi2Br3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.79 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.60–2.90 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.59–2.90 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.