Abstract:Mixed-anion compounds have attracted growing attentions, but their synthesis is challenging, making a rational search desirable. Here, we explored LaF 3 -LaX 3 (X = Cl, Br, I) system using ab initio structure searches based on evolutionary algorithms, and predicted LaF 2 X and LaFX 2 (X = Br, I), which are respectively isostructural with LaHBr 2 and YH 2 I, consisting of layered La-F blocks with single and double ordered honeycomb lattices, separated by van der Waals gaps. We successfully synthesized these com… Show more
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