Materials Data on BaHfS3 by Materials Project

Abstract

BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.53 Å) and four longer (2.54 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms.