A family of ionic supersalts with covalent-like directionality and unconventional multiferroicity.

ABSTRACT: Ionic crystals composed of elemental ions such as NaCl are non-polar due to directionless ionic bonding interactions. Here, we show that these can develop polarity by changing their building blocks from elemental ions to superalkali and superhalogen cluster-ions, which mimic the chemistry of alkali and halogen atoms, respectively. Due to the non-spherical geometries of these cluster ions, corresponding supersalts form anisotropic polar structures with ionic bonding, yet covalent-like directionality, akin to sp³ hybridized systems. Using density functional theory and extensive structure searches, we predict a series of stable ferroelectric/ferroelastic supersalts, PnH₄MX₄ (Pn = N, P; M = B, Al, Fe; X = Cl, Br) composed of superalkali PnH₄ and supe

SUBMITTER: Gao Y 

PROVIDER: S-EPMC7910577 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature