Materials Data on Fe2W2C by Materials Project

Abstract

Fe2W2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 9-coordinate geometry to six Fe and three C atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) W–Fe bond lengths. There are two shorter (2.14 Å) and one longer (2.23 Å) W–C bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to six equivalent W and six Fe atoms. There are three shorter (2.37 Å) and three longer (2.39 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with six equivalent CW6 octahedra, edges with six equivalent CW6 octahedra, and faces with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra, edges with six equivalent FeFe6W6 cuboctahedra, and faces with two equivalent CW6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second C site, C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent FeFe6W6 cuboctahedra and faces with four equivalent CW6 octahedra.