Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li₇Zn_0.5SiS₆.

ABSTRACT: A tetragonal argyrodite with >7 mobile cations, Li₇Zn_0.5SiS₆, is experimentally realized for the first time through solid state synthesis and exploration of the Li-Zn-Si-S phase diagram. The crystal structure of Li₇Zn_0.5SiS₆ was solved ab initio from high-resolution X-ray and neutron powder diffraction data and supported by solid-state NMR. Li₇Zn_0.5SiS₆ adopts a tetragonal I4 structure at room temperature with ordered Li and Zn positions and undergoes a transition above 411.1 K to a higher symmetry disordered F43m structure more typical of Li-containing argyrodites. Simultaneous occupation of four types of Li site (T5, T5a, T2, T4) at high temperature and five type

SUBMITTER: Leube BT 

PROVIDER: S-EPMC9097155 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature