Materials Data on ErFe4B by Materials Project

Abstract

ErFe4B crystallizes in the orthorhombic Cmmm 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 Fe atoms. There are two shorter (2.89 Å) and four longer (2.91 Å) Er–Fe bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twelve Fe and six equivalent B atoms. There are eight shorter (2.93 Å) and four longer (2.94 Å) Er–Fe bond lengths. There are four shorter (2.90 Å) and two longer (2.91 Å) Er–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six Fe atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six Fe atoms.