Materials Data on ErFe2Co2B by Materials Project

Abstract

ErFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Er–Co bond lengths are 2.89 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Fe, four equivalent Co, and six equivalent B atoms. There are six shorter (2.92 Å) and two longer (2.94 Å) Er–Fe bond lengths. All Er–Co bond lengths are 2.87 Å. There are two shorter (2.84 Å) and four longer (2.91 Å) Er–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.41 Å. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.46 Å. Both Fe–B bond lengths are 2.09 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.43 Å. Both Fe–B bond lengths are 2.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms.