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arXiv · 2410.20980

Why is BeGeN$_2$ different? A computational bonding analysis

Joachim Breternitz
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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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Joachim Breternitz. 2024-10-28. Why is BeGeN$_2$ different? A computational bonding analysis. https://arxiv.org/abs/2410.20980

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