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Materials Data on B12S by Materials Project

SB12 is Modderite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 6-coordinate geometry to five B+0.50- and one S6+ atom. There is four shorter (1.74 Å) and one longer (1.78 Å) B–B bond length. The B–S bond length is 2.37 Å. In the second B+0.50- site, B+0.50- is bonded in a 6-coordinate geometry to six B+0.50- atoms. There is one shorter (1.68 Å) and two longer (1.85 Å) B–B bond length. S6+ is bonded in an octahedral geometry to six equivalent B+0.50- atoms.

36 MATERIALS SCIENCE↗

Materials Data on B2S3 by Materials Project

B2S3 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six B2S3 sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.82 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on BS2 by Materials Project

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.

36 MATERIALS SCIENCE↗