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DOE OSTI2020

Materials Data on Ba(SbS2)2 by Materials Project

Ba(SbS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.72 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.84 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.97 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.98 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Sb3+ atom to form distorted SBa4Sb trigonal bipyramids that share corners with four equivalent SBa4Sb trigonal bipyramids, a cornercorner with one SBa2Sb2 trigonal pyramid, and edges with two equivalent SBa2Sb2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two Sb3+ atoms to form distorted SBa2Sb2 trigonal pyramids that share a cornercorner with one SBa4Sb trigonal bipyramid, corners with two equivalent SBa2Sb2 trigonal pyramids, and edges with two equivalent SBa4Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3Sb2S7 by Materials Project

Ba3Sb2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.42 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.44 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.52 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.60 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one S2- atom. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sb4+, and one S2- atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sb square pyramids. In the fifth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids. In the seventh S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids.

36 MATERIALS SCIENCE↗