Materials Data on Tb2Fe14C by Materials Project
Tb2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.97–3.23 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.00–3.35 Å. The Tb–C bond length is 2.80 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form a mixture of face and corner-sharing FeTb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Tb, four Fe, and two equivalent C atoms. There are two shorter (2.53 Å) and two longer (2.79 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.03 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.75 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Tb, seven Fe, and one C atom. The Fe–Fe bond length is 2.59 Å. The Fe–C bond length is 1.98 Å. In the sixth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with three FeTb3Fe9 cuboctahedra, and faces with twelve FeTb2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. C is bonded in a 6-coordinate geometry to one Tb and six Fe atoms.