Crystal structure study of a β'-copper vanadium bronze, CuxV2O5 (x = 0.63), by X-ray and convergent beam electron diffraction

The single-crystal structure of a beta'-copper vanadium bronze, Cu0.63V2O5, has been studied at room temperature and 9.6 K, and compared with that of the beta-sodium vanadium bronze, Na0.33V2O5, structure. No convincing evidence to oppose an assignment of centrosymmetric C2/m symmetry to the structure was identified using the X-ray data. A subsequent convergent beam electron diffraction (CBED) experiment was performed and confirmed the C2/m space group. The oxygen - vanadium atom framework of Cu0.63V2O5 is close to that of Na0.33V2O5. However, in the copper compound the Cu atoms are located in two positions: Cu1 in the 4( i) position with x = 0.541, y = 0 and z = 0.345, and Cu2 in the 8(j) position with x = 0.529, y = 0.038 and z = 0.357. The crystal structure changes little with temperature. Disorder of the Cu ion over two sites is seen at 9.6 K. This suggests that distribution of the Cu atoms over two sites is of a more static than dynamic nature.