Materials Data on Fe2Mo4C by Materials Project

Abstract

Fe2Mo4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.91 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two C atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.92 Å. Both Mo–C bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three Fe atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three equivalent Fe atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second C site, C is bonded to six equivalent Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.