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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlSbO4 by Materials Project

AlSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.93 Å) and four longer (1.94 Å) Al–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSbO3 by Materials Project

AlSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminium molecule and one SbO3 framework. In the SbO3 framework, Sb3+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a linear geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSbO3 by Materials Project

AlSbO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are three shorter (1.99 Å) and three longer (2.15 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.76 Å) and three longer (1.85 Å) Al–O bond length. Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSbO3 by Materials Project

AlSbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–87°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Sb–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Sb3O16 by Materials Project

Al5Sb3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six SbO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SbO6 octahedra and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.83 Å) and four longer (1.96 Å) Al–O bond length. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with ten AlO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Sb–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Sb atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Sb atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two Sb atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Sb2O7 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↗
DOE OSTI2020

Materials Data on AlSbO3 by Materials Project

AlSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent SbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. Sb3+ is bonded to twelve equivalent O2- atoms to form SbO12 cuboctahedra that share corners with twelve equivalent SbO12 cuboctahedra, faces with six equivalent SbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Sb–O bond lengths are 2.65 Å. O2- is bonded in a distorted linear geometry to two equivalent Al3+ and four equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗