Materials Data on TiGeS3 by Materials Project

Abstract

TiGeS3 is trigonal omega-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TiGeS3 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. Ge4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.41 Å) and one longer (2.47 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti2+ and one Ge4+ atom.