Materials Data on Al2SnCl6O by Materials Project

Abstract

Al2SnOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Al2SnOCl6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AlCl3O tetrahedra. The Al–O bond length is 1.78 Å. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. 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 and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.82 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Al–Cl bond lengths. Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.63–3.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sn2+ atom.