Materials Data on Mn5Fe5C4 by Materials Project

Abstract

Mn5Fe5C4 crystallizes in the triclinic P1 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 1.97–2.27 Å. In the second 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 1.98–2.25 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.98 Å) and one longer (2.25 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are a spread of Mn–C bond distances ranging from 2.00–2.03 Å. In the fifth Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.03 Å) Mn–C bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Fe–C bond length. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.96–2.29 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four Mn and three Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to four Mn and three Fe atoms. In the third C site, C is bonded in a 7-coordinate geometry to five Mn and two Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to four Mn and three Fe atoms.