Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?

ABSTRACT: A family of solids including crystalline phase change materials such as GeTe and Sb₂ Te₃ , topological insulators like Bi₂ Se_3, and halide perovskites such as CsPbI₃ possesses an unconventional property portfolio that seems incompatible with ionic, metallic, or covalent bonding. Instead, evidence is found for a bonding mechanism characterized by half-filled p-bands and a competition between electron localization and delocalization. Different bonding concepts have recently been suggested based on quantum chemical bonding descriptors which either define the bonds in these solids as electron-deficient (metavalent) or electron-rich (hypervalent). This disagreement raises concerns about the accuracy of quantum-chemical bonding descriptors i

SUBMITTER: Wuttig M 

PROVIDER: S-EPMC10853697 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature