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DOE OSTI2020

Materials Data on AlSnO3 by Materials Project

SnAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one SnO3 framework. In the SnO3 framework, Sn3+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.02 Å. O2- is bonded in a linear geometry to two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSnO3 by Materials Project

SnAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.16 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.26 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Sn3+ atom to form a mixture of edge and corner-sharing OAl3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSnO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗