Materials Data on RbW3Br7 by Materials Project

Abstract

RbW3Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Br1- atoms to form distorted RbBr6 pentagonal pyramids that share corners with six WBr5 square pyramids and edges with two equivalent RbBr6 pentagonal pyramids. There are a spread of Rb–Br bond distances ranging from 3.55–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. There are two shorter (3.37 Å) and two longer (3.47 Å) Rb–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.65–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one RbBr6 pentagonal pyramid and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share corners with two equivalent RbBr6 pentagonal pyramids and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.67 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-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 4-coordinate geometry to three W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one W2+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one W2+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W2+ atom.