DOI: 10.17188/1691170
title: Materials Data on Re3Se2Br5 by Materials Project

description: ReBr2Re2SeBr4Re3Se3Br4(Re3Se2Br5)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one dibromorhenium molecule, one Re2SeBr4 cluster, one Re3Se2Br5 cluster, and one Re3Se3Br4 cluster. In the Re2SeBr4 cluster, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a trigonal non-coplanar geometry to one Se2- and two Br1- atoms. The Re–Se bond length is 2.25 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.40–2.76 Å. Se2- is bonded in a single-bond geometry to one Re3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the Re3Se2Br5 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Br bond distances ranging from 2.52–2.62 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.72 Å. In the third Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Re–Se bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Re–Br bond lengths. In the fourth Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.49 Å) and one longer (2.52 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.67 Å) Re–Br bond lengths. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.77 Å. In the sixth Re3+ site, Re3+ is bonded in a see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.56 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Re3+ and one Br1- atom. The Se–Br bond length is 2.36 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Se2- atom. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the Re3Se3Br4 cluster, there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Re–Se bond lengths. There are one shorter (2.48 Å) and one longer (2.61 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.35 Å) and one longer (2.46 Å) Re–Se bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Re–Br bond lengths. In the third Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- and one Br1- atom. There are a spread of Re–Se bond distances ranging from 2.44–2.52 Å. The Re–Br bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom.