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Metal oxynitrides demonstrate promising activity for photocatalytic solar water splitting and CO2 reduction under solar irradiance aided by noble metals. Precise control of cation ratios in the oxynitrides is a necessary challenge needed to overcome for achieving effective band gap tuning. Here we report density functional theory-based calculations on intricate structure-function relationships of Zn-Ga based oxynitrides and correlate results with the experimental parameters. Crucial material property descriptors such as elemental composition, intrinsic lattice strain, and vacancy defects were exploited during the synthesis to achieve stable oxynitride photocatalysts that demonstrated CO2 conversion to CO under simulated solar spectrum, without any noble metal impregnation. The highest CO production rate surpassed that of TiO2 under the same conditions. This work inspires future research on oxynitride materials towards tailored optical properties and sustainable photocatalytic activity enabling large scale applications.