Materials Data on Dy2Fe15Co2C by Materials Project

Abstract

Dy2Fe15Co2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted single-bond geometry to thirteen Fe, one Co, and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.31 Å. The Dy–Co bond length is 3.05 Å. The Dy–C bond length is 2.51 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. The Fe–Co bond length is 2.66 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Co atom to form distorted FeDy3Fe8Co cuboctahedra that share corners with seventeen FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with seven FeDy3Fe8Co cuboctahedra, faces with fourteen FeDy3Fe8Co cuboctahedra, and a faceface with one CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–Co bond length is 2.67 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with twelve FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with eight FeDy3Fe8Co cuboctahedra, and faces with twelve FeDy3Fe8Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.41 Å. Both Fe–Co bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with eighteen FeDy3Fe8Co cuboctahedra, edges with six FeDy3Fe8Co cuboctahedra, faces with fourteen FeDy3Fe8Co cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Co, and one C atom. Both Fe–Fe bond lengths are 2.42 Å. Both Fe–Co bond lengths are 2.72 Å. The Fe–C bond length is 1.83 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with sixteen FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, and faces with fifteen FeDy3Fe8Co cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. The Fe–Fe bond length is 2.46 Å. Both Fe–Co bond lengths are 2.69 Å. Co is bonded in a 2-coordinate geometry to one Dy, twelve Fe, and one Co atom. The Co–Co bond length is 2.34 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with eighteen FeDy2Fe8Co2 cuboctahedra, edges with four equivalent FeDy2Fe8Co2 cuboctahedra, and faces with eight FeDy2Fe8Co2 cuboctahedra.