Materials Data on Al23V4 by Materials Project

Abstract

Al23V4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl10V2 cuboctahedra and edges with eighteen AlAl9V3 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.85 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent V and ten Al atoms to form distorted VAl10V2 cuboctahedra that share corners with four VAl12 cuboctahedra, corners with four equivalent AlAl10V2 cuboctahedra, edges with four equivalent AlAl10V2 cuboctahedra, faces with two equivalent VAl10V2 cuboctahedra, and faces with eight AlAl9V3 cuboctahedra. Both V–V bond lengths are 2.64 Å. There are a spread of V–Al bond distances ranging from 2.53–2.79 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to three equivalent V and nine Al atoms to form distorted AlAl9V3 cuboctahedra that share corners with six equivalent AlAl10V2 cuboctahedra, edges with three equivalent VAl12 cuboctahedra, edges with three equivalent AlAl10V2 cuboctahedra, faces with three equivalent VAl10V2 cuboctahedra, and faces with seven AlAl9V3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.97 Å. In the second Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with two equivalent VAl10V2 cuboctahedra, corners with four AlAl9V3 cuboctahedra, an edgeedge with one AlAl9V3 cuboctahedra, edges with four VAl10V2 cuboctahedra, faces with three equivalent VAl10V2 cuboctahedra, and faces with nine AlAl9V3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.89 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are four shorter (2.82 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.98 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. Both Al–Al bond lengths are 2.89 Å.