Materials Data on AlV2C by Materials Project

Abstract

V2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.73 Å. All V–C bond lengths are 2.02 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 2.91 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra.