Materials Data on Cs3Li2Br5 by Materials Project
Cs3Li2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.75–3.85 Å. Li1+ is bonded to four Br1- atoms to form corner-sharing LiBr4 tetrahedra. There are a spread of Li–Br bond distances ranging from 2.52–2.60 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight Cs1+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Li1+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.