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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2NiS4 by Materials Project

NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3NiS6 by Materials Project

V3NiS6 is Corundum-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.36 Å. In the second V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with three equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.34 Å) and three longer (2.41 Å) V–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve VS6 octahedra and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Ni–S bond lengths are 2.35 Å. S2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4NiS8 by Materials Project

NiV4S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 corners with four equivalent NiS6 octahedra and edges with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.29–2.47 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent NiS6 octahedra and edges with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.29–2.47 Å. In the third V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–S bond distances ranging from 2.31–2.43 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.31–2.44 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve VS6 octahedra and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–S bond distances ranging from 2.36–2.39 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.50+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SV3Ni trigonal pyramids. In the second S2- site, S2- is bonded to three V+3.50+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SV3Ni trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗