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 two octaboron hexadecasulfide molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. 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 bent 120 degrees geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two B3+ atoms.