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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
CsNiO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.53 Å. Ni3+ is bonded to four equivalent O2- atoms to form corner-sharing NiO4 tetrahedra. All Ni–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Ni3+ atoms.