Materials Data on SmFe2Co2B by Materials Project

Abstract

SmCo2Fe2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to ten Fe and eight Co atoms. There are six shorter (2.96 Å) and four longer (3.25 Å) Sm–Fe bond lengths. There are two shorter (3.23 Å) and six longer (3.24 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Sm–Fe bond lengths are 2.98 Å. There are a spread of Sm–Co bond distances ranging from 2.91–2.97 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Sm–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–B bond lengths are 2.10 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.46–2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms.