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KCrO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one KCrO2 ribbon oriented in the (0, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.44 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.72 Å. O2- is bonded in a linear geometry to one K1+ and one Cr3+ atom.
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