Lithium Subhydrides Under Pressure and their Superatom-Like Building Blocks

Abstract

Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect to LiH and Li between 50-100 GPa. The building block of all of the lithium subhydrides is an Li8H cluster, which can be thought of as a superalkali. The geometries and electronic structures of these phases is analogous to that of the well-known alkali metal suboxides.

ChemPlusChem, accepted

References in corpus (1)

• Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion

Cited by in corpus (3)

• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• Materials under high pressure: A chemical perspective
• High-pressure lithium as an elemental topological semimetal