Materials Data on Dy2Fe15Si2CN by Materials Project

Abstract

Dy2Fe15Si2CN 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 Si, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.02–3.34 Å. The Dy–Si bond length is 3.06 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.43 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.61 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 Si, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. The Fe–Si bond length is 2.62 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 Si atom to form FeDy3Fe8Si cuboctahedra that share corners with eleven FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–Si bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.59 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with two equivalent FeDy3Fe8Si cuboctahedra, faces with ten FeDy3Fe8Si cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.60 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one C atom. The Fe–Fe bond length is 2.45 Å. Both Fe–Si bond lengths are 2.73 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Si bond lengths. The Fe–N bond length is 1.89 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Si2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Si cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. Both Fe–Si bond lengths are 2.79 Å. Si is bonded in a 12-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 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 FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.