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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaVS3 by Materials Project

BaVS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.37 Å) and six longer (3.49 Å) Ba–S bond lengths. V4+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. All V–S bond lengths are 2.38 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaVS3 by Materials Project

BaVS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ba–S bond distances ranging from 3.35–3.53 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–S bond distances ranging from 3.37–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.69 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.19–2.74 Å. In the third V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.63 Å. In the fourth V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.22–2.60 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaVS3 by Materials Project

BaVS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.38–3.50 Å. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.25–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(V5S8)2 by Materials Project

Ba(V5S8)2 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.31 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.28–2.50 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.38 Å) and two longer (2.42 Å) V–S bond lengths. In the fourth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.38 Å) and two longer (2.42 Å) V–S bond lengths. In the fifth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.26–2.60 Å. In the sixth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.27–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four V3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V3+ atoms.

36 MATERIALS SCIENCE↗