Materials Data on Al3(V3C2)4 by Materials Project

Abstract

Al3(V3C2)4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to five C atoms to form a mixture of corner and edge-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.98–2.10 Å. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 1.98 Å. In the third V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.03 Å. Al is bonded to six 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 octahedra tilt angles range from 18–21°. There are two shorter (2.89 Å) and four longer (2.94 Å) Al–Al bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent V atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six V atoms to form CV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with two equivalent CV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, and edges with eight CV6 octahedra. The corner-sharing octahedral tilt angles are 6°.