Materials Data on UVC2 by Materials Project

Abstract

UVC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent VC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent VC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.50 Å. V5+ is bonded to five C4- atoms to form VC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent VC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent VC5 trigonal bipyramids. There are a spread of V–C bond distances ranging from 2.07–2.15 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U3+ and three equivalent V5+ atoms to form CU3V3 octahedra that share corners with nine equivalent CU4V2 octahedra, edges with nine CU3V3 octahedra, and a faceface with one CU4V2 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. In the second C4- site, C4- is bonded to four equivalent U3+ and two equivalent V5+ atoms to form a mixture of face, edge, and corner-sharing CU4V2 octahedra. The corner-sharing octahedra tilt angles range from 14–60°.