Materials Data on BaHfS3 by Materials Project

Abstract

BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.