Materials Data on V2ZnS5 by Materials Project

Abstract

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.