DOI: 10.17188/1701345
title: Materials Data on Re3Se2Br5 by Materials Project

description: Re3Se2Br5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Re3Se2Br5 clusters. In one of the Re3Se2Br5 clusters, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to one Se2- and four Br1- atoms to form edge-sharing ReSeBr4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.67 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 2.52–2.68 Å. In the third Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form edge-sharing ReSe3Br2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.54 Å. There are one shorter (2.54 Å) and one longer (2.66 Å) Re–Br bond lengths. In the fourth Re3+ site, Re3+ is bonded to one Se2- and four Br1- atoms to form edge-sharing ReSeBr4 square pyramids. The Re–Se bond length is 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.52–2.66 Å. In the fifth 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 one shorter (2.52 Å) and two longer (2.67 Å) Re–Br bond lengths. In the sixth Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form edge-sharing ReSe3Br2 square pyramids. There are one shorter (2.49 Å) and two longer (2.54 Å) Re–Se bond lengths. There are one shorter (2.51 Å) and one longer (2.69 Å) Re–Br bond lengths. There are four 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 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the second Br1- site, Br1- is bonded in a 4-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 12-coordinate geometry to three Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. 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 single-bond geometry to one Re3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In one of the Re3Se2Br5 clusters, 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. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.59 Å) Re–Br bond lengths. 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 (2.49 Å) and one longer (2.50 Å) Re–Se bond lengths. There are a spread of Re–Br bond distances ranging from 2.50–2.68 Å. In the third 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 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.53–2.67 Å. In the fourth 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 2.50 Å. There are one shorter (2.53 Å) and two longer (2.66 Å) Re–Br bond lengths. In the fifth 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 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.51–2.68 Å. In the sixth Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.59 Å) Re–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. 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 1-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 4-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 4-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 Re3+ atom. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re3+ atoms.