Materials Data on Ge2S3Br2 by Materials Project

Abstract

Ge2S3Br2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ge2S3Br2 clusters. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. In the second Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the third Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the fourth Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.