Materials Data on TbNdFe17 by Materials Project

Abstract

TbNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.29 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the fourth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.62 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.22 Å. In the sixth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms.