new β-octamolybdate: [ba2(h2o)8][ba0.5(oh)][mo8o26]·3h2o—synthesis, characterization, hirshfeld surface and semi-empirical calculations

The title compound [ba2(h2o)8][ba0.5(oh)][mo8o26]·3h2o (1) was obtained by solution method using sodium molybdate dihydrate, ammonium metavanadate and barium chloride dihydrate reagents in aqueous solution. a single-crystal x-ray diffraction study shows that the compound crystallizes in monoclinic crystal system with space group c2/m and cell constants of a = 16.8575(10) å, b = 12.8418(9) å, c = 15.2298(10) å, β = 97.225(5)°. also in this work, we report results of thermal, electrochemical, spectral and hirshfeld surface studies. the majority of theoretical properties were carefully studied as well.