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Structural and Thermal Characterization of the Incorporation of Lithium into ZnO
Author(s) -
Pavlyuk Volodymyr,
Misztal Renata,
Ciesielski Wojciech
Publication year - 2014
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201301081
Subject(s) - chemistry , lithium (medication) , ternary operation , crystallography , phase (matter) , differential scanning calorimetry , zinc , thermogravimetry , tin , crystal structure , ternary compound , powder diffraction , inorganic chemistry , thermodynamics , medicine , organic chemistry , computer science , programming language , endocrinology , physics
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.