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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaGe2S5 by Materials Project

BaGe2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Ba–S bond lengths are 3.31 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.25 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SBa3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeS4 by Materials Project

GeBa2S4 crystallizes in the orthorhombic Pnma 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 3.25–3.66 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 3.13–3.59 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGeS3 by Materials Project

BaGeS3 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 to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the second Ba2+ site, Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.65 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeS5 by Materials Project

Ba3GeS5 crystallizes in the orthorhombic Pnma 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 3.28–3.62 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 3.08–3.51 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.21 Å) and one longer (2.23 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗