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DOE OSTI2020

Materials Data on NiAgO2 by Materials Project

AgNiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing ONi3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAgO2 by Materials Project

AgNiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing ONi3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(AgO)2 by Materials Project

Ag2NiO2 is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ag2NiO2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.06 Å. Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.42 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing ONi3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAgO2 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↗