Materials Data on Nd2Fe4Co13 by Materials Project

Abstract

Nd2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.23 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Nd–Fe bond lengths. There are a spread of Nd–Co bond distances ranging from 3.02–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Nd, one Fe, and nine Co atoms to form distorted FeNd2FeCo9 cuboctahedra that share corners with four equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with six CoNd3Fe3Co6 cuboctahedra, faces with four equivalent FeNd2FeCo9 cuboctahedra, and faces with six CoNd3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Nd, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the second Co site, Co is bonded to three Nd, three Fe, and six Co atoms to form CoNd3Fe3Co6 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to three Nd, two equivalent Fe, and seven Co atoms to form CoNd3Fe2Co7 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Nd, four Fe, and nine Co atoms.