Materials Data on Al45V7 by Materials Project

Abstract

Al45V7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share a cornercorner with one VAl12 cuboctahedra, a cornercorner with one AlAl8V4 cuboctahedra, and faces with two AlAl9V3 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.53–2.92 Å. In the second V site, V is bonded in a distorted q6 geometry to one V and eleven Al atoms. The V–V bond length is 2.58 Å. There are a spread of V–Al bond distances ranging from 2.52–2.86 Å. In the third V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with two equivalent VAl12 cuboctahedra and faces with two equivalent AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.60–2.90 Å. There are sixteen inequivalent Al sites. In the first 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 2.77–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.14 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to three V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.98 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the seventh 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 2.68–2.95 Å. In the eighth Al site, Al is bonded to three V and nine Al atoms to form distorted AlAl9V3 cuboctahedra that share corners with two AlAl9V3 cuboctahedra, a faceface with one VAl12 cuboctahedra, and a faceface with one AlAl8V4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.85 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two V and ten Al atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to two V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with two AlAl9V3 cuboctahedra and faces with two VAl12 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.84 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent V and nine Al atoms. There are one shorter (2.75 Å) and one longer (2.90 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. The Al–Al bond length is 2.80 Å. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. In the sixteenth Al site, Al is bonded to four equivalent V and eight Al atoms to form AlAl8V4 cuboctahedra that share corners with two equivalent VAl12 cuboctahedra and faces with two equivalent AlAl9V3 cuboctahedra.