Materials Data on URe2 by Materials Project

Abstract

URe2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent U and twelve Re atoms. There are one shorter (2.77 Å) and one longer (3.19 Å) U–U bond lengths. There are a spread of U–Re bond distances ranging from 2.99–3.35 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of distorted edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.98 Å) Re–Re bond lengths.