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

Year: 2024
Type: preprint
Abstract: Until recently, all known ordered II-IV-N2 materials crystallised in the $β$-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.
Language: English
Field: Chemistry
Open Access status: green
OpenAlex ID: W4404314600
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