Ab initio structure determination and morphology study of La1.26 Zr0.25 Na2.5 N0.24 O2.54 triclinic structure from powder x-ray diffraction data.

This paper deals with the ab initio structure determination of La1.26 N0.24 Na2.5 O2.54 Zr0.25 triclinic structure having triclinic crystal system via powder X-ray data using the Rietveld refinement method, and with physical properties characterization of a related solid solution at the room temperature structure of three compounds belonging to the Aurivillius family La1.26 N0.24 Na2.5 O2.54 Zr0.25 has been analyzed. La1.26 N0.24 Na2.5 O2.54 Zr0.25 crystallizes in a triclinic crystal system with P-1 space group. The starting material was Na2CO3,Zr(NO3)4 La2O3 for the Zr,La and Na analogues was derived from ab initio methods and refined using the Rietveld refinement method using JANA software package and visualization by Diamond computer program. The cations Na and La are disordered over the Zr sites while the La cation is found exclusively in the layers. The cell parameters are a=4.1040 Å b=9.9102 Å c=17.6117 Å α=98.4299° β=93.4378° γ=92.2041°.The morphology and electrical properties are carried out of cited oxide.