Modeling of processes occurring during the formation of the energy equilibrium oxygen octahedral clusters of a crystal of lithium niobate (LiNbO3). It is shown that because of the loss of electrical neutrality cluster strictly stoichiometric composition cannot exist. It is shown that there is energetically favorable, having a minimum of energy, the size of the cluster, which i s organized in a certain structure, tending to structure congruent crystal. The most profitable energy is a cluster ratio Li / Nb = 0.94.
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