Materials Data on Zr2Fe3Ge by Materials Project

Abstract

Zr2Fe3Ge is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Ge atoms. There are six shorter (2.93 Å) and three longer (2.94 Å) Zr–Fe bond lengths. All Zr–Ge bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Ge atoms to form FeZr6Fe4Ge2 cuboctahedra that share corners with four equivalent GeZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Fe4Ge2 cuboctahedra, edges with six equivalent FeZr6Fe4Ge2 cuboctahedra, faces with six equivalent GeZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Fe4Ge2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Ge bond lengths are 2.54 Å. Ge is bonded to six equivalent Zr and six equivalent Fe atoms to form GeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Fe4Ge2 cuboctahedra, edges with six equivalent GeZr6Fe6 cuboctahedra, faces with two equivalent GeZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Fe4Ge2 cuboctahedra.