Materials Data on Mn6C by Materials Project

Abstract

Mn6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form distorted MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, edges with six equivalent CMn6 octahedra, and faces with fourteen MnMn12 cuboctahedra. There are six shorter (2.29 Å) and six longer (2.65 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to twelve Mn atoms to form distorted MnMn12 cuboctahedra that share corners with nine MnMn12 cuboctahedra, corners with three equivalent CMn6 octahedra, faces with thirteen MnMn12 cuboctahedra, and faces with three equivalent CMn6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.63 Å. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to six Mn and two equivalent C atoms. Both Mn–C bond lengths are 1.99 Å. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent CMn6 octahedra, edges with six equivalent MnMn12 cuboctahedra, and faces with six equivalent MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.