Materials Data on U(WC)4 by Materials Project

Abstract

UW4C4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.49 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.53 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to four C4- atoms to form corner-sharing WC4 trigonal pyramids. There are one shorter (2.09 Å) and three longer (2.11 Å) W–C bond lengths. In the second W3+ site, W3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of W–C bond distances ranging from 2.13–2.16 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of edge, face, and corner-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of edge, face, and corner-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.