Materials Data on Tb2Fe17C by Materials Project

Abstract

Tb2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.01–3.32 Å. The Tb–C bond length is 2.53 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. The Fe–C bond length is 1.84 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with twelve FeTb3Fe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb3Fe9 cuboctahedra, faces with seven FeTb3Fe9 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the fifth 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 2.41–2.62 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four equivalent FeTb3Fe9 cuboctahedra, and faces with eight FeTb3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with twelve FeTb3Fe9 cuboctahedra, edges with four equivalent FeTb3Fe9 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra and faces with eight FeTb3Fe9 cuboctahedra.