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All sourcesNASA NTRSDOE OSTI
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 Al(SnO2)2 by Materials Project

Al(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.76 Å) and three longer (1.86 Å) Al–O bond length. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SnO2)2 by Materials Project

Al(SnO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.22 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗