Materials Data on AlSnO3 by Materials Project

Abstract

SnAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.70 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent AlO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two Sn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Sn3+ atom.