Materials Data on UGaFe by Materials Project

Abstract

UFeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Fe and six Ga atoms. There are four shorter (2.78 Å) and one longer (2.80 Å) U–Fe bond lengths. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Fe and six Ga atoms. There are a spread of U–Fe bond distances ranging from 2.76–2.80 Å. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Fe–Ga bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.51 Å) and four longer (2.52 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Fe, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. Both Ga–Ga bond lengths are 2.69 Å. In the second Ga site, Ga is bonded to six U, four Fe, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. The Ga–Ga bond length is 2.68 Å.