Materials Data on AlAg3 by Materials Project

Abstract

Ag3Al crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–2.99 Å. There are a spread of Ag–Al bond distances ranging from 2.81–3.06 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.00 Å. There are a spread of Ag–Al bond distances ranging from 2.80–3.10 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–3.01 Å. There are a spread of Ag–Al bond distances ranging from 2.81–3.03 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–2.97 Å. There are a spread of Ag–Al bond distances ranging from 2.78–3.00 Å. In the fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to nine Ag and three Al atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Ag–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Ag atoms to form a mixture of distorted face and corner-sharing AlAg12 cuboctahedra. In the second Al site, Al is bonded to eleven Ag and one Al atom to form a mixture of distorted face and corner-sharing AlAlAg11 cuboctahedra. The Al–Al bond length is 2.72 Å. In the third Al site, Al is bonded to nine Ag and three equivalent Al atoms to form a mixture of distorted face and corner-sharing AlAl3Ag9 cuboctahedra.