Materials Data on Tb2Fe17CN by Materials Project

Abstract

Tb2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Tb–Fe bond distances ranging from 3.06–3.34 Å. The Tb–C bond length is 2.53 Å. The Tb–N bond length is 2.45 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, corners with two equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, an edgeedge with one CTb2Fe4 octahedra, an edgeedge with one NTb2Fe4 octahedra, and faces with nine FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.67 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.54 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, a faceface with one CTb2Fe4 octahedra, and a faceface with one NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. Both Fe–Fe bond lengths are 2.46 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the ninth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the tenth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb2Fe10 cuboctahedra, faces with two equivalent CTb2Fe4 octahedra, and faces with two equivalent NTb2Fe4 octahedra. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.