Materials Data on Zr3Fe3C by Materials Project

Zr3Fe3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. Both Zr–C bond lengths are 2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with nine FeZr6Fe6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen FeZr6Fe6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–Fe bond lengths are 2.38 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with six equivalent FeZr6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.