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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V5S8 by Materials Project

V5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–S bond distances ranging from 2.29–2.48 Å. In the second V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.41 Å) and two longer (2.43 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four V+3.20+ atoms to form a mixture of distorted edge and corner-sharing SV4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.20+ 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↗