Materials Data on Re3Se4Br3 by Materials Project

Abstract

Re3Se4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Se4Br3 clusters. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.63 Å. The Re–Br bond length is 2.55 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Br bond length is 2.54 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.56 Å. The Re–Br bond length is 2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.53 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.55–2.59 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.59 Å. The Re–Br bond length is 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 10-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.