Materials Data on Mn5Fe2BC2 by Materials Project

Abstract

Mn5Fe2BC2 is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.04 Å. Both Mn–C bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.09 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–C bond length. In the third Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.07 Å) and one longer (2.34 Å) Mn–B bond lengths. The Mn–C bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.00 Å. Both Fe–C bond lengths are 1.92 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.97 Å. B is bonded in a 6-coordinate geometry to seven Mn and one Fe atom. C is bonded in a 6-coordinate geometry to four Mn and two Fe atoms.