Materials Data on Zr3V3C by Materials Project
Zr3V3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent C atoms. There are a spread of Zr–V bond distances ranging from 3.02–3.14 Å. Both Zr–C bond lengths are 2.31 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Zr and six equivalent V atoms to form VZr6V6 cuboctahedra that share corners with six equivalent VZr6V6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen VZr6V6 cuboctahedra. All V–V bond lengths are 2.61 Å. In the second V site, V is bonded to six equivalent Zr and six V atoms to form VZr6V6 cuboctahedra that share corners with nine VZr6V6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen VZr6V6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–V bond lengths are 2.64 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent VZr6V6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent VZr6V6 cuboctahedra, and faces with six equivalent VZr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°.