Materials Data on Mn4FeC2 by Materials Project

Abstract

Mn4FeC2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Mn–C bond distances ranging from 1.97–2.20 Å. In the second Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.04 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Mn–C bond length. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–C bond length. Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.95 Å) and one longer (2.24 Å) Fe–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to five Mn and two equivalent Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to six Mn and one Fe atom.