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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlAgO2 by Materials Project

AgAlO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra and corners with eight equivalent AlO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.38–2.54 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent AgO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11AgO17 by Materials Project

AgAl11O17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.89 Å) Ag–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11AgO17 by Materials Project

AgAl11O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.09 Å) Ag–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. The O–Al bond length is 2.06 Å. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO2 by Materials Project

AgAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AlAgO3 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 AgO3 framework. In the AgO3 framework, Ag3+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.00 Å. O2- is bonded in a linear geometry to two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AgAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are three shorter (1.97 Å) and two longer (2.11 Å) Ag–O bond lengths. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded to one Ag3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AgAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and corners with six equivalent AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.90–2.32 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AgO5 trigonal bipyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form corner-sharing OAlAg3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form distorted corner-sharing OAlAg3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ag3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AgAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ag–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Al–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 Ag3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO2 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 AlAgO2 by Materials Project

AgAlO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.59 Å) Ag–O bond lengths. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted corner-sharing OAl3Ag tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AgAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag3+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ag–O bond lengths are 2.65 Å. 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 AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Ag3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗