Materials Data on BaUS3 by Materials Project

Abstract

BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.63 Å. U4+ is bonded to six S2- atoms to form corner-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of U–S bond distances ranging from 2.67–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted corner-sharing SBa2U2 tetrahedra.