Materials Data on Sm2Fe17CN by Materials Project

Abstract

Sm2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.08–3.36 Å. The Sm–C bond length is 2.56 Å. The Sm–N bond length is 2.48 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.75 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 2.47–2.57 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 2.48–2.57 Å. The Fe–N bond length is 1.93 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, a faceface with one CSm2Fe4 octahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.44 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.89 Å. In the seventh Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, corners with two equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, faces with two equivalent CSm2Fe4 octahedra, and faces with two equivalent NSm2Fe4 octahedra. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.