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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V4ZnS8 by Materials Project

V4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–S bond lengths are 2.42 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six VS6 octahedra. All V–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4ZnS8 by Materials Project

V4ZnS8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.39 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnS5 by Materials Project

V2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.10–2.45 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.09–2.45 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.45–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two V4+ and two equivalent Zn2+ atoms to form corner-sharing SV2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent V4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent V4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗