Synthesis, structural study, and Na+ migration pathways simulation of the new phase Na3Al3(AsO4)4

Single crystals of the novel arsenate, Na3Al3(AsO4)4 have been isolated and their structure has been determined by X-ray diffraction experiment. Na3Al3(AsO4)4 crystallizes in the monoclinic space group C2/c with a = 19.837(1) Å; b = 6.448(3) Å; c = 10.437(6) Å, β = 91.986 (3)° and Z = 2. The structural model was confirmed by both bond valence sum (BVS), charge distribution (CHARDI) validation tools and density functional theory (DFT) method. The empirical activation energy for sodium migration channels within the crystal structure was estimated by the bond valence site energy landscape (BVSE) map method. With an energy barrier of 0.409 eV, the crystal structure features 3D networks of pathways suitable for Na+ ion migration.