Materials Data on WBr2 by Materials Project

Abstract

WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.