Materials Data on U(GaFe)6 by Materials Project

Abstract

UFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, four Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.63 Å. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one U, six Fe, and three Ga atoms. There are one shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one U, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.65 Å.