Materials Data on SmFe2Ni2B by Materials Project

Abstract

SmFe2Ni2B 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 six equivalent Ni atoms. There are four shorter (2.91 Å) and two longer (2.93 Å) Sm–Ni bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eight Fe, four equivalent Ni, and six equivalent B atoms. There are a spread of Sm–Fe bond distances ranging from 2.93–2.97 Å. All Sm–Ni bond lengths are 2.90 Å. All Sm–B bond lengths are 2.92 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.48 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.48 Å. Both Fe–B bond lengths are 2.12 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.47 Å. Both Fe–B bond lengths are 2.09 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, four Fe, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, four Fe, and two equivalent Ni atoms.