Structures of LaH₁₀, EuH₉, and UH₈ superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model.

ABSTRACT: The superconducting hydrides LaH₁₀, EuH₉ and UH₈ are studied using chemically intuitive bonding analysis of periodic and molecular models. We find trends in the crystallographic and electronic structures of the materials by focusing on chemically meaningful building blocks in the predicted H sublattices. Atomic charge calculations, using two complementary techniques, allow us to assign oxidation states to the metals and divide the H sublattice into neutral and anionic components. Cubic [H₈]^q- clusters are an important structural motif, and molecular orbital analysis of this cluster in isolation shows the crystal structures to be consistent with our oxidation state assignments. Crystal orbital Hamilton population analysis confirms the a

SUBMITTER: Morgan HWT 

PROVIDER: S-EPMC10283509 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature