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We present a DFT study utilizing the Hubbard U correction to probe structuraland magnetic disorder in $\mathrm{NaO_{2}}$, primary discharge product ofNa-O$_2$ batteries. We show that $\mathrm{NaO_{2}}$ exhibits a large degree ofrotational and magnetic disorder; a 3-body Ising Model is necessary to capturethe subtle interplay of this disorder. MC simulations demonstrate thatenergetically favorable, FM phases near room temperature consist of alternatingbands of orthogonally-oriented $\mathrm{O_{2}}$ dimers. We find that bulkstructures are insulating, with a subset of FM structures showing a moderategap ($<2$ eV) in one spin channel.

The role of disorder in NaO$_2$ and its implications for Na-O$_2$ batteries