Materials Data on Y2Ga3Fe14 by Materials Project

Abstract

Y2Fe14Ga3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.89–3.28 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.16 Å. All Y–Ga bond lengths are 3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.28–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.54 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three Y, seven Fe, and two equivalent Ga atoms to form distorted FeY3Ga2Fe7 cuboctahedra that share corners with five equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with three equivalent GaY2Fe10 cuboctahedra, edges with five equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent GaY2Fe10 cuboctahedra, and faces with eight equivalent FeY3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.48 Å. Ga is bonded to two equivalent Y and ten Fe atoms to form GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with six equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent FeY3Ga2Fe7 cuboctahedra, and faces with six equivalent GaY2Fe10 cuboctahedra.