Materials Data on Ba(V3S4)4 by Materials Project
Ba(V3S4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.38 Å. There are nine inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–S bond distances ranging from 2.30–2.55 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.59 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.60 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. In the ninth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.32–2.60 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the tenth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.