Why is BeGeN2 different? A computational bonding analysis

Abstract

Until recently, all known ordered II-IV-N2 materials crystallised in the β-NaFeO2-type in space group Pna21. BeGeN2, however, crystallises in space group Pmc21, with a different cation ordering motif long anticipated for this materials class. Chemical bonding analysis is used to rationalise this particular behaviour.

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