V3Fe3C crystallizes in the cubic Fd-3m space group. V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent C(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent V(1) and six equivalent Fe(2) atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, edges with six equivalent C(1)V6 octahedra, faces with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)V6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent V(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeV6Fe6 cuboctahedra that share corners with three equivalent Fe(1)V6Fe6 cuboctahedra, corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with three equivalent C(1)V6 octahedra, faces with four equivalent Fe(1)V6Fe6 cuboctahedra, faces with nine equivalent Fe(2)V6Fe6 cuboctahedra, and faces with three equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles are 42°. C(1) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with six equivalent C(1)V6 octahedra, edges with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with six equivalent Fe(2)V6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.
V3Fe3C crystallizes in the cubic Fd-3m space group. V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent C(1) atoms. Both V(1)-Fe(1) bond lengths are 2.71 Å. There are two shorter (2.59 Å) and two longer (2.71 Å) V(1)-Fe(2) bond lengths. Both V(1)-C(1) bond lengths are 2.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent V(1) and six equivalent Fe(2) atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, edges with six equivalent C(1)V6 octahedra, faces with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)V6Fe6 cuboctahedra. All Fe(1)-Fe(2) bond lengths are 2.30 Å. In the second Fe site, Fe(2) is bonded to six equivalent V(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeV6Fe6 cuboctahedra that share corners with three equivalent Fe(1)V6Fe6 cuboctahedra, corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with three equivalent C(1)V6 octahedra, faces with four equivalent Fe(1)V6Fe6 cuboctahedra, faces with nine equivalent Fe(2)V6Fe6 cuboctahedra, and faces with three equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe(2)-Fe(2) bond lengths are 2.42 Å. C(1) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with six equivalent C(1)V6 octahedra, edges with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with six equivalent Fe(2)V6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.