Materials Data on Zr2MnFe3 by Materials Project

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.

Zr₂MnFe₃晶体属三方晶系（trigonal）R-3m空间群，结构为三维。Zr原子以12配位几何结构（12-coordinate geometry）与4个等价Zr原子、3个等价Mn原子及9个等价Fe原子成键；Zr-Zr键存在3个较短键（3.06埃（Å））和1个较长键（3.08埃）。所有Zr-Mn键键长均为2.92埃；Zr-Fe键存在6个较短键（2.93埃）和3个较长键（2.96埃）。Mn原子与6个等价Zr原子及6个等价Fe原子成键，形成MnZr₆Fe₆立方八面体（cuboctahedra）；该立方八面体与6个等价MnZr₆Fe₆立方八面体共顶点、与12个等价FeZr₆Mn₂Fe₄立方八面体共顶点、与6个等价MnZr₆Fe₆立方八面体共边，且与18个等价FeZr₆Mn₂Fe₄立方八面体共面。所有Mn-Fe键键长均为2.51埃。Fe原子与6个等价Zr原子、2个等价Mn原子及4个等价Fe原子成键，形成FeZr₆Mn₂Fe₄立方八面体；该立方八面体与4个等价MnZr₆Fe₆立方八面体共顶点、与14个等价FeZr₆Mn₂Fe₄立方八面体共顶点、与6个等价FeZr₆Mn₂Fe₄立方八面体共边，且与6个等价MnZr₆Fe₆立方八面体共面、与12个等价FeZr₆Mn₂Fe₄立方八面体共面。所有Fe-Fe键键长均为2.49埃。