The new non-centrosymmetric tin fluoride borate Sn3 [B3 O7 ]F was synthesized hydrothermally, and was characterized by single-crystal and powder X-ray diffraction, vibrational spectroscopy, DFT calculations, second harmonic generation (SHG) measurements, thermogravimetry, and differential scanning calorimetry. Its SHG response is about 12 times that of quartz. The compound crystallizes in the non-centrosymmetric orthorhombic space group Pna21 with lattice parameters a=922.4(2), b=769.8(4), and c=1221.9(6) pm (Z=4). Characteristic for the structure are isolated B3 O7 moieties, consisting of two corner-sharing BO3 units and one BO4 tetrahedron. These occupy half of the octahedral voids of a slightly distorted hexagonal closest packing of Sn2+ atoms, with [SnF]+ units in the other half of the octahedral voids. Sn3 [B3 O7 ]F is transparent over a wide spectral range with a UV cut-off edge at about 263 nm.
Keywords: SHG measurements; borate; hydrothermal synthesis; structure elucidation; thermoanalytical measurements; tin fluoride borate.
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