Materials Data on Fe2CuGe2 by Materials Project

Abstract

CuFe2Ge2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Fe, four equivalent Cu, and five Ge atoms. Both Fe–Fe bond lengths are 2.62 Å. All Fe–Cu bond lengths are 2.58 Å. There are a spread of Fe–Ge bond distances ranging from 2.39–2.49 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to four Fe and six Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.42 Å) and four longer (2.49 Å) Fe–Ge bond lengths. Cu is bonded to four equivalent Fe, two equivalent Cu, and six Ge atoms to form a mixture of corner, edge, and face-sharing CuFe4Cu2Ge6 cuboctahedra. Both Cu–Cu bond lengths are 2.48 Å. There are four shorter (2.68 Å) and two longer (2.83 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Fe and two equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Fe and four equivalent Cu atoms.