Materials Data on NdSmFe4Co13 by Materials Project

Abstract

SmNdFe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.08 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.02–3.20 Å. Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.24 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sm, one Nd, one Fe, and nine Co atoms to form distorted FeNdSmFeCo9 cuboctahedra that share corners with four equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with six CoNdSm2Fe3Co6 cuboctahedra, faces with four equivalent FeNdSmFeCo9 cuboctahedra, and faces with six CoNdSm2Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.39–2.55 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.31–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, one 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 two equivalent Sm, one Nd, three Fe, and six Co atoms to form CoNdSm2Fe3Co6 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to one Sm, two equivalent Nd, two equivalent Fe, and seven Co atoms to form CoNd2SmFe2Co7 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. The Co–Co bond length is 2.63 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Nd, four Fe, and nine Co atoms.