Materials Data on UVS3 by Materials Project

Abstract

UVS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–3.13 Å. V3+ is bonded to six S2- atoms to form corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are two shorter (2.43 Å) and four longer (2.48 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded to two equivalent U3+ and two equivalent V3+ atoms to form distorted corner-sharing SU2V2 trigonal pyramids.