Materials Data on CsW3Br7 by Materials Project

Abstract

CsW3Br7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. All Cs–Br bond lengths are 3.80 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with six WBr5 square pyramids and faces with six WBr5 square pyramids. There are a spread of Cs–Br bond distances ranging from 3.92–4.28 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.63–2.69 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.62–2.69 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and one W2+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms.