Materials Data on Re3S4Br3 by Materials Project

Abstract

Re3S4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3S4Br3 clusters. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. The Re–Br bond length is 2.52 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.52 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.43 Å. The Re–Br bond length is 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- 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 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. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Re–S bond lengths. The Re–Br bond length is 2.50 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.53 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Br bond length is 2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-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.