Mn3Fe crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted MnMn10Fe2 cuboctahedra that share corners with four equivalent Mn(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with six equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Fe(1) atoms to form MnMn8Fe4 cuboctahedra that share corners with twelve equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with eight equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with ten equivalent Mn(2)Mn8Fe4 cuboctahedra. Fe(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with six equivalent Mn(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra.
Mn3Fe crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted MnMn10Fe2 cuboctahedra that share corners with four equivalent Mn(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with six equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.69 Å. All Mn(1)-Mn(2) bond lengths are 2.67 Å. Both Mn(1)-Fe(1) bond lengths are 2.64 Å. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Fe(1) atoms to form MnMn8Fe4 cuboctahedra that share corners with twelve equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with eight equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with ten equivalent Mn(2)Mn8Fe4 cuboctahedra. There are a spread of Mn(2)-Mn(2) bond distances ranging from 2.60-2.69 Å. All Mn(2)-Fe(1) bond lengths are 2.65 Å. Fe(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with six equivalent Mn(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.69 Å.