Materials Data on Zr2MnFe3 by Materials Project

Abstract

Zr2MnFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Fe atoms. There are three shorter (3.06 Å) and one longer (3.08 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 2.92 Å. There are six shorter (2.93 Å) and three longer (2.96 Å) Zr–Fe bond lengths. Mn is bonded to six equivalent Zr and six equivalent Fe atoms to form MnZr6Fe6 cuboctahedra that share corners with six equivalent MnZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent MnZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Mn2Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.51 Å. Fe is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Fe atoms to form FeZr6Mn2Fe4 cuboctahedra that share corners with four equivalent MnZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent FeZr6Mn2Fe4 cuboctahedra, faces with six equivalent MnZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Mn2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å.