Materials Data on ThCrS3 by Materials Project

Abstract

ThCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.80–3.08 Å. Cr2+ is bonded to six S2- atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Cr–S bond distances ranging from 2.40–2.71 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Cr2+ atoms to form distorted corner-sharing STh2Cr2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Cr2+ atoms.