Materials Data on TbFe11Mo by Materials Project

Abstract

TbFe11Mo crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to one Mo and nineteen Fe atoms. The Tb–Mo bond length is 3.19 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. Mo is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.35–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight equivalent FeTb2Fe9Mo cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Mo, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Mo, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Mo, and twelve Fe atoms. All Fe–Fe bond lengths are 2.90 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å.