Materials Data on Tb3SmFe34 by Materials Project

Abstract

Tb3SmFe34 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 3.03–3.28 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 3.02–3.28 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. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the third Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form FeTbSmFe10 cuboctahedra that share corners with fourteen FeTb2SmFe9 cuboctahedra, edges with six FeTb2SmFe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the eighteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb2SmFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Tb, two equivalent Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSm2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTb3Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra.