Materials Data on CsW3Br7 by Materials Project

Abstract

CsW3Br7 crystallizes in the trigonal P-31c 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 equivalent Br1- atoms. All Cs–Br bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent WBr5 square pyramids and faces with six equivalent WBr5 square pyramids. There are six shorter (3.92 Å) and six longer (4.14 Å) Cs–Br bond lengths. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four equivalent 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. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent W2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.