Materials Data on Re3Br9O2 by Materials Project

Abstract

Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Re3O2Br9 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to one O2- and four Br1- atoms to form distorted corner-sharing ReBr4O trigonal bipyramids. The Re–O bond length is 1.69 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.52 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share a cornercorner with one ReBr5 square pyramid, a cornercorner with one ReBr4O trigonal bipyramid, and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Br1- atoms. There are two shorter (2.59 Å) and two longer (3.34 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Re+4.33+ and one O2- atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Re+4.33+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Re+4.33+ atoms.