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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbNd3Fe34 by Materials Project

TbNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.29 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.06–3.31 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.31 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeNd3Fe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fourth Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the seventh Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the ninth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the tenth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are four shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the eleventh 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 FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the twelfth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the thirteenth 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 2.43–2.78 Å. In the fourteenth 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 2.42–2.77 Å. In the fifteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.48 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 2.48 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 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 2.51 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNdFe17 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3NdFe34 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNdFe4 by Materials Project

TbNdFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Fe atoms. All Tb–Nd bond lengths are 3.20 Å. All Tb–Fe bond lengths are 3.06 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Nd–Fe bond lengths are 3.06 Å. Fe is bonded to three equivalent Tb, three equivalent Nd, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Nd3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗