Materials Data on Mn3Fe by Materials Project

Abstract

Mn3Fe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to ten Mn and two equivalent Fe atoms to form MnMn10Fe2 cuboctahedra that share corners with four equivalent MnMn10Fe2 cuboctahedra, corners with eight equivalent FeMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with six equivalent FeMn10Fe2 cuboctahedra, and faces with twelve MnMn10Fe2 cuboctahedra. There are eight shorter (2.52 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Fe bond lengths are 2.53 Å. In the second Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.56 Å. All Mn–Fe bond lengths are 2.50 Å. In the third Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.54 Å. All Mn–Fe bond lengths are 2.50 Å. Fe is bonded to ten Mn and two equivalent Fe atoms to form FeMn10Fe2 cuboctahedra that share corners with four equivalent FeMn10Fe2 cuboctahedra, corners with eight equivalent MnMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å.