DOI: 10.17188/1651424
title: Materials Data on Nd2Fe20Mo4N by Materials Project

description: Nd2Mo4Fe20N 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 linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.69 Å. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.70 Å. The Fe–N bond length is 1.92 Å. In the fifth Fe site, Fe is bonded to two Nd, two Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, a cornercorner with one NNd2Fe4 octahedra, edges with four FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and a faceface with one NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Mo2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. The Fe–Fe bond length is 2.40 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.