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Transferable Aspherical Atom Modeling of Electron Density in Highly Symmetric Crystals: A Case Study of Alkali-Metal
Yulia V Nelyubina1, Alexander A Korlyukov1,2, Konstantin A Lyssenko1
1A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street, 28, Moscow 119991, Russia.
Abstract:
A comparative electron density study (from X-ray diffraction and periodic quantum chemistry) of sodium and potassium nitrates is performed to test the performance of a transferrable aspherical atom model, which is based on the invarioms, to describe chemical bonding features of ions occurring in sites of different symmetry typical of inorganic salts and in different crystal environments. Relying on tabulated entries for the isolated ions (although tailor-made to account for different site symmetries), it takes the same time to employ as the spherical atom model routinely used in X-ray diffraction studies but provides an electron density distribution that faithfully reveals all the interionic interactions-even the weakest ones (such as between the nitrate anions or a K···N interaction found in the metastable form of KNO3) yet important for properties of inorganic materials-as if obtained from high-resolution X-ray diffraction data.