Computer simulation of the structure and proton transport in orthoiodates

Zyubina TS; Shilov GV; Dobrovolsky YA; Atovmyan LO; Chernyak AV; Leonova LS; Ukshe AE

Solid State Ionics, Vol.145, No.1-4, 459-462, 2001

DOI10.1016/S0167-2738(01)00944-4 Export Citation

Computer simulation of the structure and proton transport in orthoiodates

Zyubina TS, Shilov GV, Dobrovolsky YA, Atovmyan LO, Chernyak AV, Leonova LS, Ukshe AE

The crystal structure and proper-ties of CsH4IO6 . H5IO6 have been studied by electrochemistry, X-ray methods, and calculated by density functional theory (DFT) methods. High protonic conductivity in crystals of CsH4IO6 . H5IO6 has been discovered and is discussed.

Keywords:protonic conductivity;DFT;crystal structure;chemical compound;CsH4IO6 center dot H5IO6