Materials Data on Fe6BMo6C by Materials Project

Abstract

Mo6Fe6BC crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent B atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.75 Å. Both Mo–B bond lengths are 2.16 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to six Fe, one B, and one C atom. There are a spread of Mo–Fe bond distances ranging from 2.71–2.75 Å. The Mo–B bond length is 2.18 Å. The Mo–C bond length is 2.12 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent CMo6 octahedra, edges with four equivalent BMo6 octahedra, and faces with six FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. In the second Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent BMo6 octahedra, edges with four equivalent CMo6 octahedra, and faces with six FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. In the third Fe site, Fe is bonded in a distorted q6 geometry to six Mo and six Fe atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to six Mo and six Fe atoms. The Fe–Fe bond length is 2.42 Å. B is bonded to six Mo atoms to form BMo6 octahedra that share corners with two equivalent BMo6 octahedra, corners with four equivalent CMo6 octahedra, and edges with six FeFe6Mo6 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–49°. C is bonded to six Mo atoms to form CMo6 octahedra that share corners with two equivalent CMo6 octahedra, corners with four equivalent BMo6 octahedra, and edges with six FeFe6Mo6 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–48°.