Materials Data on Cs3Cu2Br5 by Materials Project

Abstract

Cs3Cu2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and two Cu1+ atoms.