Four alkali metal molybdates with two types of Mo-O chains, ABMo3O10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties

Three new alkali metal molybdate crystals LiRbMo3O10, LiCsMo3O10 and KCsMo3O10 have been synthesized, and their structures have been determined by single-crystal X-ray diffraction. LiRbMo3O10 and LiCsMo3O10 are isostructural and crystallize in the orthorhombic space group Pnma, whereas KCsMo3O10 belongs to the space group P1. Moreover, we have also obtained NaCsMo3O10 crystal, and its unit cell dimensions have been previously reported. Crystallographic analysis reveals that NaCsMo3O10 crystallizes in the space group Pnma. The effect of cations size on their framework structures has been discussed in detail. In addition, infrared spectra are used to verify their structural validity. Furthermore, the UV-Vis-NIR diffuse reflectance spectra are also presented. Finally, the first-principle theoretical studies are carried out to increase the understanding of electronic structures and linear optical properties.