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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V7S8 by Materials Project

V7S8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ 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 45–47°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the second V+2.29+ site, V+2.29+ 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 45–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. In the third V+2.29+ site, V+2.29+ 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 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.41 Å. In the fourth V+2.29+ site, V+2.29+ 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 45–47°. There are four shorter (2.37 Å) and two longer (2.38 Å) V–S bond lengths. In the fifth V+2.29+ site, V+2.29+ 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 46–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.29+ atoms to form distorted SV6 pentagonal pyramids that share corners with three equivalent SV6 pentagonal pyramids, corners with three equivalent SV5 trigonal bipyramids, an edgeedge with one SV6 pentagonal pyramid, and edges with three equivalent SV5 trigonal bipyramids. In the second S2- site, S2- is bonded to five V+2.29+ atoms to form distorted SV5 trigonal bipyramids that share corners with three equivalent SV6 pentagonal pyramids, a cornercorner with one SV5 trigonal bipyramid, edges with three equivalent SV6 pentagonal pyramids, and an edgeedge with one SV5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V7S8 by Materials Project

V7S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V7S8 by Materials Project

V7S8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–S bond lengths are 2.37 Å. In the second V+2.29+ site, V+2.29+ 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 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. In the third V+2.29+ site, V+2.29+ 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 45–47°. There are two shorter (2.38 Å) and four longer (2.41 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form distorted corner-sharing SV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗