Quantum mechanical modeling of crystal structures is limited by the extensive calculations involved, as well as by the prior need to know how the atoms are arranged. As a result the ionic model is often preferred for predicting crystal structures. Its classical two-body potential is simpler, making it feasible to model dynamic processes or to start the modeling with a random array of atoms, but the two-body potential ignores the important interaction between the bonds by requiring fixed targets for the bond lengths. Bond valences provide an alternative development of the ionic model. The electrostatic flux that links neighboring atoms...

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