Materials Data on U(Fe5Re)2 by Materials Project

Abstract

U(ReFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent Re and eighteen Fe atoms. Both U–Re bond lengths are 3.05 Å. There are a spread of U–Fe bond distances ranging from 2.92–3.22 Å. Re is bonded in a 10-coordinate geometry to one U, one Re, and twelve Fe atoms. The Re–Re bond length is 2.47 Å. There are a spread of Re–Fe bond distances ranging from 2.56–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Re, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Re2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Re, and eight Fe atoms. There are four shorter (2.41 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent U, two equivalent Re, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Re2 cuboctahedra. There are two shorter (2.30 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one U, four equivalent Re, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.