Materials Data on Nd2Fe15Co2H3 by Materials Project

Abstract

Nd2Fe15Co2H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Co, and three equivalent H atoms. All Nd–Fe bond lengths are 3.31 Å. The Nd–Co bond length is 3.08 Å. All Nd–H bond lengths are 2.49 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Co atoms to form FeNd2Fe8Co2 cuboctahedra that share corners with four equivalent FeNd2Fe8Co2 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, faces with four equivalent FeNd2Fe8Co2 cuboctahedra, and faces with four equivalent HNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.42 Å) and four longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Co, and one H atom. Both Fe–Co bond lengths are 2.70 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Co, and one H atom. The Fe–Co bond length is 2.64 Å. The Fe–H bond length is 1.93 Å. Co is bonded in a 2-coordinate geometry to one Nd, twelve Fe, and one Co atom. The Co–Co bond length is 2.31 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe8Co2 cuboctahedra, corners with four equivalent HNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.