【摘 要】
：
The introduction of oxofluoride anion into anionic group assists to tune optical properties owing to the change of coordination,electronegativity,and according anionic framework.Here,we proposed a rational design of new compounds by fluorine-driven struct
【机 构】
：
CAS Key Laboratory of Functional Materials and Devices for Special Environments;Xinjiang Technical I
论文部分内容阅读
The introduction of oxofluoride anion into anionic group assists to tune optical properties owing to the change of coordination,electronegativity,and according anionic framework.Here,we proposed a rational design of new compounds by fluorine-driven structure and optical property evolution.A new borophosphate Ba2BP3O11 with the monoclinic space group P21/c has been synthesized in the sealed system.Ba2BP3O11 exhibits a rare P-O-P bridge formation,which is the first example in alkaline-earth metal borophosphates.By further substituting[BO4]3-with[BO3F]4-,the first alkaline-earth metal/lead fluoroborophosphates M2BP2O8F (M =Ba and Pb) with the same space group were designed.Since the scissors effect of fluorine,in M2BP2O8F (M =Ba and Pb),a BO3F tetrahedron comer-sharing with three PO4 tetrahedra forms 1D chains along the b-axial direction,which are filled by MOn (M =Ba/Pb,n =5,6,8) distorted polyhedra.The first principles calculation shows that the borophosphate Ba2BP3O11 has a birefringence about 0.013@1,064 nm,while the fluoroborophosphates M2BP2O8F (M =Ba and Pb) have the values of 0.035 and 0.043@1,064 nm,respectively.Such an apparent enhancement in birefringence is derived from synergies of the oxyfluoride and cation.The introduction of fluorine-containing heteroanionic groups provides a feasible strategy to design novel promising optical materials.
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