Materials Data on Ti4ZnS8 by Materials Project

Abstract

Ti4ZnS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.45 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–S bond lengths are 2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms.