Synthesis, structural characterization, Hirshfeld surface analysis and conduction pathways of Na2Li2(H3O)2[V10O28].18H2O compound

A novel decavanadate compound with two monovalent inorganic cations, Na2Li2(H3O)2[V10O28].18H2O, was synthesized by slow evaporation at room temperature. The Na2Li2(H3O)2[V10O28].18H2O compound has been characterized by monocrystalline X-ray diffraction, Transform-Infrared (FT-IR), thermogravimetric analysis (TG-DTA), as well as theoretical methods. The Na2Li2(H3O)2[V10O28].18H2O compound crystallizes in the triclinic system, space group P-1, with cell parameters: a = 8.523(2) Å, b = 10.632(3) Å, c = 11.868(2) Å, α = 105.67(1)°, β = 101.77(2)°, γ = 99.43(1)°, V = 985.88(4) Å3 and Z = 2. The formula unit is formed by: a centrosymmetric decavnadate group [V10O28]6−, a [NaO2(H2O)3(H3O)]2+ group, a Li(H2O)4+ tetrahedral, two ions hydronium [H3O]+ and eighteen water molecules. The structure is stabilized by O-H...O hydrogen bonds. The Hirshfeld surface analysis revealed that the structure is dominated by the intermolecular contacts O…H/H…O (49.3%) and H…H (24.1%). Thermal analysis as well as FT-IR is consistent with the chemical formula of the decavanadate compound studied. Na+ and Li+ pathways migration simulation was studied by Bond Valence Site Energy BVSE model.