Materials Data on RbRe3Br10 by Materials Project

Abstract

RbRe3Br10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.45–2.93 Å. In the second Re3+ site, Re3+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.50–2.76 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom.