Materials Data on U5Re3C8 by Materials Project

Abstract

U5Re3C8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent U+4.60+ sites. In the first U+4.60+ site, U+4.60+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six equivalent ReC5 trigonal bipyramids, edges with two equivalent UC6 octahedra, edges with eight UC7 pentagonal bipyramids, and edges with two equivalent ReC5 trigonal bipyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) U–C bond lengths. In the second U+4.60+ site, U+4.60+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with seven UC7 pentagonal bipyramids, edges with two equivalent UC6 octahedra, edges with three UC7 pentagonal bipyramids, edges with four equivalent ReC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.43–2.54 Å. In the third U+4.60+ site, U+4.60+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with seven UC7 pentagonal bipyramids, edges with two equivalent UC6 octahedra, edges with three UC7 pentagonal bipyramids, edges with four equivalent ReC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.43–2.54 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five C4- atoms to form ReC5 trigonal bipyramids that share corners with three equivalent UC6 octahedra, corners with two equivalent ReC5 trigonal bipyramids, an edgeedge with one UC6 octahedra, and edges with eight UC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Re–C bond distances ranging from 2.04–2.28 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Re–C bond lengths are 2.06 Å. In the third Re3+ site, Re3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Re–C bond lengths are 2.06 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U+4.60+ and two Re3+ atoms to form a mixture of corner, edge, and face-sharing CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second C4- site, C4- is bonded to four U+4.60+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the third C4- site, C4- is bonded to five U+4.60+ and one Re3+ atom to form a mixture of corner, edge, and face-sharing CU5Re octahedra. The corner-sharing octahedra tilt angles range from 0–61°.