Materials Data on Dy2Ga3Fe14 by Materials Project

Abstract

Dy2Fe14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.90–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Ga bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the second Fe site, Fe is bonded to three Dy, seven Fe, and two equivalent Ga atoms to form distorted FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra.