Materials Data on Nd2Fe17H3 by Materials Project
Nd2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.32 Å) Nd–Fe bond lengths. All Nd–H bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent HNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.65 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent HNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.