Materials Data on Tm2Ga3Fe14 by Materials Project

Abstract

Tm2Fe14Ga3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.85–3.26 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. All Tm–Ga bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.90 Å. All Fe–Ga bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, seven Fe, and two equivalent Ga atoms. There are three shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded to three Tm, seven Fe, and two equivalent Ga atoms to form distorted FeTm3Ga2Fe7 cuboctahedra that share corners with five equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with three equivalent GaTm2Fe10 cuboctahedra, edges with five equivalent FeTm3Ga2Fe7 cuboctahedra, faces with two equivalent GaTm2Fe10 cuboctahedra, and faces with eight equivalent FeTm3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Ga bond lengths are 2.47 Å. Ga is bonded to two equivalent Tm and ten Fe atoms to form GaTm2Fe10 cuboctahedra that share corners with four equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with six equivalent FeTm3Ga2Fe7 cuboctahedra, faces with four equivalent FeTm3Ga2Fe7 cuboctahedra, and faces with six equivalent GaTm2Fe10 cuboctahedra.