Materials Data on TbNd3Fe34 by Materials Project

Abstract

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.