Materials Data on LaTiS3 by Materials Project

Abstract

LaTiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.32 Å. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and three equivalent Ti3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ti3+ atom.