Synthesis, crystal structure and characterization of a new compound, Li3NaBaB6O12

Li3NaBaB6O12 was synthesized by high temperature solution method. It crystallizes in trigonal space group R3¯ (No. 148) with lattice constants a = 9.462(9) Å, c = 18.71(3) Å, Z = 6. The crystal structure of Li3NaBaB6O12 is a three-dimensional (3D) network composed of the isolated twelve-membered cyclic B12O24 groups interconnected by NaO6, LiO4 and BaO9 polyhedra. Functional groups in the sample were identified by IR spectrum. Li3NaBaB6O12 exhibits a short UV cutoff edge below 190 nm. Band structures and density of states were calculated.

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► A new compound, Li3NaBaB6O12, is discovered for the first time.
► Li3NaBaB6O12 exhibits 2D sodium borate layers with Li and Ba connecting the layers.
► Li3NaBaB6O12 exhibits a short UV cutoff edge below 190 nm.