Two ternary borates, MBaB5O9 (M = Na, K) have been synthesized by the flux method. Single-crystal X-ray diffraction analysis revealed that they crystallize in the same space group P21/c (No. 14). In their crystal structures, the basic building blocks are the B 5O9 double rings, which are further linked by corner-sharing to form a two-dimension (2D) infinite corrugated 1[B5O9]3 layer. However, since the 2D 1[B5O9]3 layers possess the different arrangement in NaBaB5O9 and KBaB5O9, they are not isostructural. In addition, the UVVisIR diffuse reflectance spectra exhibit that they have the relatively wide band gaps, 4.78 eV for NaBaB5O9 and 3.65 eV for KBaB5O9. The DSC analysis suggests that NaBaB5O9 melts congruently. And the first-principle theoretical studies are also carried out to aid the understanding of electronic structures and linear optical properties.
Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China;Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China; Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Yu, Hongwei,Pan, Shilie,Wu, Hongping,et al. Synthesis, structures, optical properties and electronic structures of two mixed metal borates MBaB5O9 (M = Na, K)[J]. Journal of Alloys and Compounds,2014,585(5):602-607.