Materials Data on LuFe2Co2B by Materials Project

Abstract

LuFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Lu–Fe bond lengths are 2.89 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Lu–Fe bond lengths are 2.92 Å. There are six shorter (2.88 Å) and two longer (2.91 Å) Lu–Co bond lengths. There are four shorter (2.88 Å) and two longer (2.91 Å) Lu–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.42–2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms.