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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(InS2)2 by Materials Project

BaIn2S4 crystallizes in the orthorhombic Fddd 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 3.29–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Ba–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SBa2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2S5 by Materials Project

Ba2In2S5 crystallizes in the orthorhombic Pbca 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 3.19–3.84 Å. In the second 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 3.14–3.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms. In the second S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SBa3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ba2InS4 by Materials Project

Ba2InS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.57 Å. In the second In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.53 Å. There are eight inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. The S–S bond length is 2.12 Å. In the second S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. In the third S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the fourth S+1.75- site, S+1.75- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with two equivalent SBa5In octahedra, a cornercorner with one SBa3In2 square pyramid, a cornercorner with one SBa4In trigonal bipyramid, edges with two equivalent SBa5In octahedra, and edges with two equivalent SBa3In2 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the fifth S+1.75- site, S+1.75- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 square pyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa4In trigonal bipyramids, edges with two equivalent SBa5In octahedra, and an edgeedge with one SBa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the sixth S+1.75- site, S+1.75- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa3In2 square pyramids, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa3In2 square pyramid, and edges with two equivalent SBa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. In the seventh S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the eighth S+1.75- site, S+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ba12In4S19 by Materials Project

Ba12In4S19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.59 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S+1.79- atoms to form BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with three InS4 tetrahedra, edges with five equivalent BaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.45 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form InS4 tetrahedra that share corners with six equivalent BaS7 pentagonal bipyramids and edges with three equivalent BaS7 pentagonal bipyramids. There are one shorter (2.45 Å) and three longer (2.50 Å) In–S bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form InS4 tetrahedra that share corners with three equivalent BaS7 pentagonal bipyramids. All In–S bond lengths are 2.48 Å. In the third In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.62 Å) In–S bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.64 Å) In–S bond lengths. There are twelve inequivalent S+1.79- sites. In the first S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the second S+1.79- site, S+1.79- is bonded in a trigonal pyramidal geometry to three equivalent Ba2+ and one In+2.50+ atom. In the third S+1.79- site, S+1.79- is bonded to six equivalent Ba2+ atoms to form corner-sharing SBa6 octahedra. In the fourth S+1.79- site, S+1.79- is bonded to three equivalent Ba2+ and two In+2.50+ atoms to form corner-sharing SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the fifth S+1.79- site, S+1.79- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.79- atom. The S–S bond length is 2.14 Å. In the sixth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the seventh S+1.79- site, S+1.79- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three equivalent SBa6 octahedra and corners with three equivalent SBa3In trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. In the eighth S+1.79- site, S+1.79- is bonded to three equivalent Ba2+ and one In+2.50+ atom to form corner-sharing SBa3In trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the ninth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the tenth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the eleventh S+1.79- site, S+1.79- is bonded to six equivalent Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the twelfth S+1.79- site, S+1.79- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.79- atom.

36 MATERIALS SCIENCE↗