Materials Data on Mn23C6 by Materials Project

Abstract

Mn23C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve equivalent Mn atoms. All Mn–Mn bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mn–Mn bond lengths are 2.38 Å. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to one Mn and three equivalent C atoms. All Mn–C bond lengths are 2.06 Å. In the fourth Mn site, Mn is bonded in a bent 150 degrees geometry to one Mn and two equivalent C atoms. Both Mn–C bond lengths are 2.07 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.