Materials Data on U4Be2C5 by Materials Project

Abstract

Be2U4C5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.81 Å. In the second Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.88 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with five equivalent UC6 octahedra, edges with two equivalent UC6 octahedra, and edges with six equivalent UC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of U–C bond distances ranging from 1.99–2.52 Å. In the second U4+ site, U4+ is bonded to five C4- atoms to form UC5 square pyramids that share corners with four equivalent UC5 square pyramids, edges with six equivalent UC6 octahedra, and edges with two equivalent UC5 square pyramids. There are a spread of U–C bond distances ranging from 2.46–2.51 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third C4- site, C4- is bonded in a linear geometry to two equivalent U4+ atoms.