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Materials Data on KBS2 by Materials Project

KBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K3BS3 by Materials Project

K3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.31 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.61 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.27 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.83–1.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K2B2S7 by Materials Project

K2B2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.27–3.72 Å. B3+ is bonded to four S+1.14- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) B–S bond length. There are four inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom. In the third S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom. In the fourth S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗