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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 BaSn2S3 by Materials Project

BaSn2S3 crystallizes in the monoclinic P2_1/m 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 seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.70 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sn2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Sn2+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa3Sn tetrahedra, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and one Sn2+ atom to form distorted SBa3Sn tetrahedra that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Ba2+ and two Sn2+ atoms to form SBa3Sn2 trigonal bipyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with two equivalent SBa3Sn2 trigonal bipyramids, corners with three equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, an edgeedge with one SBa3Sn tetrahedra, and edges with three equivalent SBa3Sn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Ba2+ and two Sn2+ atoms to form SBa2Sn2 trigonal pyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with three equivalent SBa3Sn2 trigonal bipyramids, and a cornercorner with one SBa2Sn2 trigonal pyramid.

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 Ba3SnS4 by Materials Project

Ba3SnS4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with six equivalent BaS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.17 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and edges with twelve equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ba2+ atoms to form SBa6 octahedra that share corners with six equivalent SBa6 octahedra and edges with twelve SBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Ba bond lengths are 3.17 Å. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn2S5 by Materials Project

BaSn2S5 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.61 Å. Sn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.46–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms.

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↗