Materials Data on Sm2Fe4Co13 by Materials Project

Abstract

Sm2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Sm–Fe bond lengths are 3.23 Å. There are a spread of Sm–Co bond distances ranging from 3.01–3.18 Å. In the second Sm site, Sm 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) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.01–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Fe, and nine Co atoms to form distorted FeSm2FeCo9 cuboctahedra that share corners with four equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with six CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2FeCo9 cuboctahedra, and faces with six CoSm3Fe3Co6 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 Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.67 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Sm, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded to three Sm, three Fe, and six Co atoms to form CoSm3Fe3Co6 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the third Co site, Co is bonded to three Sm, two equivalent Fe, and seven Co atoms to form CoSm3Fe2Co7 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 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 Sm, four Fe, and nine Co atoms.