Materials Data on Mn2Co2C by Materials Project

Abstract

Mn2Co2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and eight equivalent Co atoms to form MnMn4Co8 cuboctahedra that share corners with twelve equivalent MnMn4Co8 cuboctahedra, faces with six equivalent MnMn4Co8 cuboctahedra, and faces with eight equivalent CMn2Co4 octahedra. All Mn–Mn bond lengths are 2.66 Å. All Mn–Co bond lengths are 2.68 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent C atoms. Both Mn–C bond lengths are 1.91 Å. Co is bonded in a linear geometry to four equivalent Mn and two equivalent C atoms. Both Co–C bond lengths are 1.88 Å. C is bonded to two equivalent Mn and four equivalent Co atoms to form CMn2Co4 octahedra that share corners with six equivalent CMn2Co4 octahedra and faces with eight equivalent MnMn4Co8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.