Materials Data on Re3Br10N by Materials Project

Abstract

Re3NBr10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.46–2.71 Å. In the second Re+4.33+ site, Re+4.33+ 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 2.42–2.87 Å. N3- is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of N–Br bond distances ranging from 3.27–3.75 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and one N3- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent N3- atoms.