Materials Data on CaHfS3 by Materials Project

Abstract

CaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.37 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.54 Å) and two longer (2.55 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing SCa2Hf2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.