Materials Data on Nd2Fe17N2 by Materials Project

Nd2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Nd–Fe bond distances ranging from 3.09–3.38 Å. Both Nd–N bond lengths are 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with ten FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd3Fe9 cuboctahedra, faces with six FeNd2Fe10 cuboctahedra, and faces with four equivalent NNd2Fe4 octahedra. There are four shorter (2.50 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with six FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with two equivalent FeNd3Fe9 cuboctahedra, faces with six FeNd2Fe10 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 three equivalent Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with nine FeNd2Fe10 cuboctahedra, corners with four equivalent NNd2Fe4 octahedra, edges with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are two shorter (2.59 Å) and one longer (2.67 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with six FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with six FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.