Materials Data on MnFe3 by Materials Project

Abstract

MnFe3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Fe atoms to form distorted MnMn6Fe6 cuboctahedra that share corners with six equivalent MnMn6Fe6 cuboctahedra, corners with twelve equivalent FeFe12 cuboctahedra, edges with six equivalent MnMn6Fe6 cuboctahedra, edges with twelve equivalent FeMn3Fe9 cuboctahedra, faces with six equivalent MnMn6Fe6 cuboctahedra, and faces with fourteen FeFe12 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. All Mn–Fe bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with twelve equivalent MnMn6Fe6 cuboctahedra, edges with eighteen FeFe12 cuboctahedra, faces with two equivalent MnMn6Fe6 cuboctahedra, and faces with eighteen FeFe12 cuboctahedra. There are six shorter (2.42 Å) and six longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Mn and nine Fe atoms to form distorted FeMn3Fe9 cuboctahedra that share corners with eighteen equivalent FeMn3Fe9 cuboctahedra, edges with six equivalent MnMn6Fe6 cuboctahedra, edges with twelve FeFe12 cuboctahedra, faces with six equivalent MnMn6Fe6 cuboctahedra, and faces with fourteen FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.