Materials Data on Ti(PS3)2 by Materials Project

Abstract

TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ti2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom.