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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↗

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↗

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↗

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↗