Materials Data on Al8V5 by Materials Project

Abstract

Al8V5 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to five V and seven Al atoms. There are a spread of V–V bond distances ranging from 2.64–2.76 Å. There are a spread of V–Al bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to four V and eight Al atoms. There are a spread of V–V bond distances ranging from 2.59–2.85 Å. There are a spread of V–Al bond distances ranging from 2.61–2.75 Å. In the third V site, V is bonded in a distorted cuboctahedral geometry to three V and nine Al atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.64–2.80 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to four V and nine Al atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.68–3.13 Å. In the fifth V site, V is bonded in a distorted q6 geometry to six V and six Al atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.63–2.72 Å. In the sixth V site, V is bonded in a distorted q6 geometry to seven V and five Al atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.62–2.74 Å. In the seventh V site, V is bonded in a distorted q6 geometry to eight V and four Al atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) V–Al bond lengths. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to three V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to five V and six 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 10-coordinate geometry to four V and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.89 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.91 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to five V and six Al atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 10-coordinate geometry to five V and five Al atoms. The Al–Al bond length is 2.85 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to five V and eight Al atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four V and seven Al atoms. The Al–Al bond length is 2.64 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms.