Materials Data on Al2AgCl5O by Materials Project

Abstract

AgAl2OCl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded to five Cl1- atoms to form AgCl5 trigonal bipyramids that share corners with five AlCl3O tetrahedra. There are a spread of Ag–Cl bond distances ranging from 2.66–2.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and three Cl1- atoms to form AlCl3O tetrahedra that share corners with two equivalent AlCl2O2 tetrahedra and corners with three equivalent AgCl5 trigonal bipyramids. The Al–O bond length is 1.79 Å. There are one shorter (2.15 Å) and two longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent AlCl3O tetrahedra, corners with two equivalent AgCl5 trigonal bipyramids, and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.82 Å. Both Al–Cl bond lengths are 2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ag1+ and one Al3+ atom.