Materials Data on Dy2Fe15Co2CN by Materials Project

Abstract

Dy2Fe15Co2CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to eight Fe, one Co, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.07–3.35 Å. The Dy–Co bond length is 3.11 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.44 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. The Fe–Co bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. The Fe–Co bond length is 2.65 Å. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Co atom to form distorted FeDy3Fe8Co cuboctahedra that share corners with eleven FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the fifth 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 eight FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe8Co2 cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.61 Å. In the sixth 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 fourteen FeDy3Fe8Co cuboctahedra, edges with two equivalent FeDy3Fe8Co cuboctahedra, faces with ten FeDy3Fe8Co cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.66 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one C atom. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Fe–Co bond lengths. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Co2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Co cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Co bond lengths. Co is bonded in a 1-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 ten FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.