Abstract
The bonding and electronic structure of an electron-deficient solid Na 1.9Cu 2Se 2Cu 2O are analyzed with the extended Hückel tight-binding method. This solid consists of three kinds of layers: a Cu 2O layer with square-coordinated oxygen atoms, an anti-PbO type Cu 2Se 2 layer, and a cationic Na layer. The Cu 2O layer has a closed-shell electronic structure, whereas the Cu 2Se 2 layer needs two more electrons per Cu 2Se 2 to complete a closed-shell configuration. Thus charge transfer takes place mainly from the Na layer to the Cu 2Se 2 layer. The holes created by the incomplete occupancy at the Na sites reside in the Cu 2Se 2 layer.
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