Na3O(CN): Ab initiocalculations on a multidomain structure

Abstract

The structure and properties of Na 3 O͑CN͒ have been studied using parameter-free model calculations based on density functional theory. The results suggest that, unlike in pure alkalicyanides, the CN anions are orientationally disordered in the ground-state structure. The calculations show that in the fully disordered structure, the global strain is minimized.