Materials Data on Al3V by Materials Project

Abstract

Al3V crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with four equivalent VAl12 cuboctahedra, corners with eight equivalent AlAl8V4 cuboctahedra, edges with eight equivalent VAl12 cuboctahedra, edges with sixteen equivalent AlAl8V4 cuboctahedra, faces with four equivalent VAl12 cuboctahedra, and faces with fourteen AlAl8V4 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.80 Å) V–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent V and eight equivalent Al atoms to form AlAl8V4 cuboctahedra that share corners with four equivalent AlAl8V4 cuboctahedra, corners with eight equivalent VAl12 cuboctahedra, edges with twenty-four AlAl8V4 cuboctahedra, faces with six equivalent VAl12 cuboctahedra, and faces with twelve AlAl8V4 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the second Al site, Al is bonded to four equivalent V and eight Al atoms to form AlAl8V4 cuboctahedra that share corners with twelve equivalent AlAl8V4 cuboctahedra, edges with eight equivalent VAl12 cuboctahedra, edges with sixteen AlAl8V4 cuboctahedra, faces with four equivalent VAl12 cuboctahedra, and faces with fourteen AlAl8V4 cuboctahedra. All Al–Al bond lengths are 2.66 Å.