Materials Data on Ba(V5S8)2 by Materials Project

Abstract

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.