Materials Data on Gd(GaFe)6 by Materials Project

Abstract

GdFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.12 Å) and four longer (3.30 Å) Gd–Fe bond lengths. There are four shorter (2.99 Å) and four longer (3.22 Å) Gd–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, six Fe, and four equivalent Ga atoms to form distorted FeGd2Ga4Fe6 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with four equivalent FeGd2Ga6Fe4 cuboctahedra, edges with four equivalent GaGd2Ga6Fe4 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with ten FeGd2Ga4Fe6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to two equivalent Gd, four Fe, and six Ga atoms to form distorted FeGd2Ga6Fe4 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with two equivalent GaGd2Ga6Fe4 cuboctahedra, edges with five FeGd2Ga4Fe6 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with eleven FeGd2Ga4Fe6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Gd, four equivalent Fe, and six Ga atoms to form GaGd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaGd2Ga6Fe4 cuboctahedra, corners with twelve FeGd2Ga4Fe6 cuboctahedra, edges with eight FeGd2Ga4Fe6 cuboctahedra, faces with two equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with twelve FeGd2Ga4Fe6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Gd, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.54 Å.