Materials Data on W3Br8 by Materials Project

Abstract

W3Br8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.61 Å. In the second W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.68 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.86 Å. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.82 Å. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.98 Å. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to six Br1- atoms. There are one shorter (2.42 Å) and one longer (3.10 Å) Br–Br bond lengths. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ and one Br1- atom.