Materials Data on Gd(Ga2Fe)4 by Materials Project

Abstract

Gd(FeGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Gd–Fe bond lengths are 3.32 Å. There are four shorter (2.96 Å) and eight longer (3.17 Å) Gd–Ga bond lengths. Fe is bonded to two equivalent Gd, two equivalent Fe, and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeGd2Ga8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.53 Å) and four longer (2.63 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Fe, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Gd, four equivalent Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å.