Four new deep ultraviolet borates with isolated B12O24 groups: Synthesis, structure, and optical properties

Four new deep ultraviolet (DUV) borates Li7Na2KRb2B12O24, Li7.35Na2.36K1.50Cs0.78B12O24, Li6.97Na2.63K1.24Cs1.15B12O24, and Li7.27Na2.67Rb2.06B12O24 have been produced by high temperature solution method in open air. The structural analysis suggests that they all crystallize in the same trigonal space group R 3 ¯ (No. 148), and possess the identical isolated B12O24 groups. Structural comparison among alkali-metal borates with BnO2n in their chemical formulas have been discussed. In addition, infrared spectra were used to verify their structural validity. Furthermore, the UV–Vis–NIR diffuse reflectance spectra reveal that they exhibit short cutoff edges below 180 nm (6.88 eV). The first-principles theoretical studies carried out to increase the understanding of electronic structure and linear optical property.