Materials Data on Mn7C3 by Materials Project

Abstract

Mn7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There are one shorter (1.98 Å) and two longer (2.02 Å) Mn–C bond lengths. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent C atoms. Both Mn–C bond lengths are 2.01 Å. In the third Mn site, Mn is bonded in a distorted trigonal planar geometry to three C atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) Mn–C bond length. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Mn–C bond length. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 2.00–2.43 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to seven Mn atoms. In the second C site, C is bonded in a 6-coordinate geometry to eight Mn atoms.