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The specific locations of the anions -nitrogen and oxygen -in the crystallographic sites are not known in the spinel-type gallium oxonitride. We report here on an indirect method for determining the specific location of the light elements, N and O, in a defect spinel-structured gallium oxonitride, Ga2.79O3.05N0.76. The locations of elements that are adjacent in the periodic table (∆Z = ±1) are indistinguishable with conventional XRD techniques. However, by examining the local electronic structure we show that the anions are spatially ordered such that, R3m (No. 166) is the most appropriate defect free space group. Finally, we have determined experimentally the electronic band gap of Ga2.79O3.05N0.76 to be 2.95 ± 0.30, agreeing with our calculated value of 2.79 eV (direct) for Ga3O3N using MBJLDA.
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