Synthesis, crystal structure and optical properties of a new nocentrosymmetric borate: Ba7(BO3)3F5

• Noncentrosymmetric borate Ba7(BO3)3F5 has been synthesized.
• Its SHG intensity about 1/3 times as large as that of KDP and is phase matchable.
• Its direct gap is 4.349 eV.

Introduction of the F− anion in the BaO-B2O3 system generates a new noncentrosymmetric (NCS) materials, Ba7(BO3)3F5, with BO3 triangles and the UV cutoff wavelength below 190 nm. Ba7(BO3)3F5 crystallizes in the NCS hexagonal space group P63mc with unit-cell parameters a = 11.1562(15) Å, c = 7.2415(14) Å, Z = 2, V = 780.5(2) Å3. The calculated band structures and the density of states of Ba7(BO3)3F5 suggest that its direct gap is 4.349 eV. It produces SHG intensity about 1/3 times as large as that of KH2PO4 (KDP) and is phase matchable.

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