Materials Data on Ba3TiS5 by Materials Project

Abstract

Ba3TiS5 crystallizes in the tetragonal I4/mcm 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 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.49 Å) and eight longer (3.54 Å) Ba–S bond lengths. Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two 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 to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.