Lattice energy estimation for inorganic ionic crystals.
An empirical method based on chemical bond theory for the estimation of the lattice energy for ionic crystals has been proposed. The lattice energy contributions have been partitioned into bond dependent terms. For an individual bond, the lattice energy contribution made by it has been separated into ionic and covalent parts. Our calculated values of lattice energies agree well with available experimental and theoretical values for diverse ionic crystals. This method, which requires detailed crystallographic information and elaborate computation, might be extended and possibly yield further insights with respect to bond properties of materials.
Liu
Daotan
D
Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China.
Zhang
Siyuan
S
Wu
Zhijian
Z