Materials Data on UCrS3 by Materials Project

Abstract

UCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–3.08 Å. Cr3+ is bonded to six S2- atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cr–S bond distances ranging from 2.41–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Cr3+ atoms to form distorted corner-sharing SU2Cr2 trigonal pyramids.