Structural and Thermal Characterization of the Incorporation of Lithium into ZnO

The process of the incorporation of lithium atoms into the binary oxide ZnO and the structure of the ternary phase Li 2 x Zn 1– x O have been investigated experimentally (by means of X‐ray single‐crystal and powder diffraction analyses, differential scanning calorimetry and thermogravimetry) and theoretically (electronic structure calculations with the program TB‐LMTO‐ASA, TB‐LMTO = tight‐binding linear muffin‐tin orbital). The formation of the disordered Li 2 x Zn 1– x O phase occurs under the action of two processes: the inclusion of additional lithium atoms at the 2a site ( x = 0, y = 0, z = 0.124) and the the partial substitution of zinc atoms by lithium atoms at the 2b site ( x = 1/3, y = 2/3, z = 0.379). At temperatures higher than 700 °C, the ternary phase begins to decompose.