Materials Data on Nd3Fe29 by Materials Project
Nd3Fe29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.32 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.26 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent 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 2.36–2.61 Å. In the second Fe site, Fe is bonded to three equivalent Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with twenty-two FeNd2Fe10 cuboctahedra, edges with ten FeNd3Fe9 cuboctahedra, and faces with nineteen FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth 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 2.41–2.89 Å. In the fifth 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 2.59–2.90 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the seventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with twenty-three FeNd2Fe10 cuboctahedra, edges with four FeNd3Fe9 cuboctahedra, and faces with twenty FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. In the ninth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with twenty-two FeNd2Fe10 cuboctahedra, edges with seven FeNd3Fe9 cuboctahedra, and faces with seventeen FeNd2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.43 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. The Fe–Fe bond length is 2.48 Å. In the eleventh Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with twenty-one FeNd3Fe9 cuboctahedra, edges with ten FeNd2Fe10 cuboctahedra, and faces with eighteen FeNd2Fe10 cuboctahedra.