Materials Data on BS2 by Materials Project

Abstract

BS2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four borothiine-2,4,6-trithiol molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. There are six inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom.