Materials Data on V4NiS8 by Materials Project

Abstract

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.