Materials Data on Dy2Fe17CN by Materials Project

Abstract

Dy2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.04–3.34 Å. The Dy–C bond length is 2.52 Å. The Dy–N bond length is 2.44 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.59 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.56 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 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 2.45–2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 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. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 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. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. The Fe–Fe bond length is 2.49 Å. The Fe–N bond length is 1.89 Å. In the tenth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.