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Why is BeGeN$_2$ different? A computational bonding analysis
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cond-mat.mtrl-scicond-mat.str-el
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analysisbegenbondingdifferentgroupmaterialsspaceanticipated
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abstract
Until recently, all known ordered II-IV-N2 materials crystallised in the $\beta$-NaFeO$_2$-type in space group Pna2$_1$. BeGeN$_2$, however, crystallises in space group Pmc2$_1$, 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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