Materials Data on Ti2ZnS5 by Materials Project

Abstract

Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.19–2.49 Å. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.58–3.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing STi2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.