Materials Data on Y2Ga2Fe15 by Materials Project

Abstract

Y2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Y–Fe bond distances ranging from 2.98–3.32 Å. The Y–Ga bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Ga atoms to form distorted FeY2Ga2Fe8 cuboctahedra that share corners with fourteen FeY2Ga2Fe8 cuboctahedra, edges with six equivalent FeY3GaFe8 cuboctahedra, and faces with ten FeY2Ga2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Y, eight Fe, and one Ga atom to form a mixture of edge, face, and corner-sharing FeY3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.57 Å.