Materials Data on Ba2TiS4 by Materials Project

Abstract

Ba2TiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.24–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ti4+ atom.