Materials Data on Mn3Co by Materials Project

Abstract

Mn3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. There are six shorter (2.42 Å) and two longer (2.55 Å) Mn–Mn bond lengths. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.55 Å) Mn–Mn bond lengths. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. Co is bonded to twelve Mn atoms to form CoMn12 cuboctahedra that share corners with six equivalent CoMn12 cuboctahedra, corners with twelve MnMn8Co4 cuboctahedra, edges with eighteen MnMn8Co4 cuboctahedra, faces with eight equivalent CoMn12 cuboctahedra, and faces with twelve MnMn8Co4 cuboctahedra.