Materials Data on Mn3W3C by Materials Project

Abstract

Mn3W3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to six Mn and two equivalent C atoms. There are two shorter (2.72 Å) and four longer (2.78 Å) W–Mn bond lengths. Both W–C bond lengths are 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent W and six equivalent Mn atoms to form MnMn6W6 cuboctahedra that share edges with six equivalent CW6 octahedra and faces with six equivalent MnMn6W6 cuboctahedra. All Mn–Mn bond lengths are 2.38 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six equivalent W and six Mn atoms. All Mn–Mn bond lengths are 2.46 Å. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra and edges with six equivalent MnMn6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.