DOI: 10.17188/1680805
title: Materials Data on Tb3NdFe34 by Materials Project

description: Tb3NdFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.77 Å. In the second 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 2.41–2.78 Å. In the third 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 2.61–2.78 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 2.61–2.78 Å. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the sixth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb3Fe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the eighth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the tenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the eleventh Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the twelfth Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the thirteenth Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTbNd2Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.51 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the twenty-first Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.48 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å.