Materials Data on BSBr by Materials Project

Abstract

BSBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. Both B–S bond lengths are 1.80 Å. The B–Br bond length is 1.93 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom.