Fig. 1: Stability, structure, and electride characteristics of monoclinic P21-Li10AuF.
From: Li-F polarity-driven stabilization of −VII oxidation state of gold at high pressure
a Convex hull represented by the formation enthalpy (ΔH, unit: eV atom-1) of Li-Au-F system at 150 GPa. b Crystal structure of Li10AuF. c Partial charge density distribution corresponding to interstitial anionic electrons (IAEs) in the energy range of −2.76 to −2.10 eV (with the Fermi level set to zero), and d electron localization function (ELF) map on the (001) plane at 150 GPa. e Phonon dispersion curves of Li10AuF at 50 GPa. f The averaged mean-squared displacements (MSD) of Li, Au, and F atoms as a function of temperature at 150 GPa. g Atomic trajectories from the ab initio molecular dynamics simulations at 500 K.
