Solid State Ionics, Vol.108, No.1-4, 137-140, 1998
Order in the atomic distribution of coordination spheres in perovskite-related oxides
The order in the atomic distribution for coordinational spheres around the arbitrarily chosen center points is an important characteristic of crystal lattices. A sufficiently simple algorithm for the determination of the space distribution of the neighbors of any atom in the crystal lattice is presented. It is shown that the packing of coordinational spheres may be represented by one of seven regular and semiregular polyhedrons or their combinations. It is suggested that special sampling functions can determine the order in the atomic distribution for coordinational spheres in any monoatomic and polyatomic crystal lattice. The method is presented for the dielectrics NaCl and CsCl, for example, CaF2 and perovskite BaTiO3.