Materials Data on AlAgO3 by Materials Project

Abstract

AgAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and corners with six equivalent AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.90–2.32 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AgO5 trigonal bipyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form corner-sharing OAlAg3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form distorted corner-sharing OAlAg3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ag3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+ and three Al3+ atoms.