Materials Data on URuS3 by Materials Project

Abstract

URuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.64–3.01 Å. Ru2+ is bonded to six S2- atoms to form corner-sharing RuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ru–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent U4+ and two equivalent Ru2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Ru2+ atoms.