Materials Data on CsReBr4 by Materials Project

Abstract

CsReBr4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. Re3+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.49–2.51 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom.