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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSnS2 by Materials Project

BaSnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.19–3.24 Å. Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa2Sn2 tetrahedra that share corners with four equivalent SBa2Sn2 tetrahedra, corners with six equivalent SBa4Sn trigonal bipyramids, and edges with two equivalent SBa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn trigonal bipyramids that share corners with six equivalent SBa2Sn2 tetrahedra, corners with four equivalent SBa4Sn trigonal bipyramids, edges with two equivalent SBa2Sn2 tetrahedra, and edges with four equivalent SBa4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SnS4 by Materials Project

SnBa2S4 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 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.84 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 3.13–3.74 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(SnS4)2 by Materials Project

Ba5(SnS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.49 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 3.10–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.69 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.69–2.77 Å. In the second Sn3+ site, Sn3+ is bonded in a tetrahedral geometry to four S2- atoms. All Sn–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom. In the second S2- site, S2- is bonded to five Ba2+ and one Sn3+ atom to form distorted corner-sharing SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 1–40°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Ba2+ and one Sn3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗