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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Ga2S5 by Materials Project

Ba2Ga2S5 crystallizes in the monoclinic C2/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 seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.39 Å. In the second 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 3.17–3.55 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ga2S7 by Materials Project

Ba4Ga2S7 crystallizes in the monoclinic P2_1/m 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.65 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 3.16–3.78 Å. In the third 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 3.14–3.78 Å. In the fourth 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 3.14–3.34 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.37 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 Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(GaS3)2 by Materials Project

Ba3Ga2S6 crystallizes in the monoclinic C2/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 3.16–3.49 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with five equivalent GaS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with two equivalent GaS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.15–3.50 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Ba2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SBa4Ga trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaS2)2 by Materials Project

BaGa2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent GaS4 tetrahedra and edges with six equivalent GaS4 tetrahedra. There are six shorter (3.59 Å) and six longer (3.63 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ba–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent GaS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗