Materials Data on V2ZnS4 by Materials Project

V2ZnS4 is Spinel structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.40–2.47 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Zn–S bond distances ranging from 2.31–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fifth S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids. In the sixth S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids.