Materials Data on Fe6BC by Materials Project

Abstract

Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.61 Å. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–B bond lengths. The Fe–C bond length is 2.28 Å. In the fourth Fe site, Fe is bonded in a distorted water-like geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.35 Å. Both Fe–C bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to nine Fe atoms. C is bonded in a 6-coordinate geometry to eight Fe atoms.