Synthesis and structure of KPbBP2O8 - A congruent melting borophosphate with nonlinear optical properties

Abstract

For the first time, single crystals of KPbBP2O8 with sizes up to 18 × 13 × 6 mm have been grown from a stoichiometric mixture of its components by the top seed growth method. The crystal structure was determined from single-crystal X-ray data: tetragonal, space group I42d, a = 7.1464(7) Å, c = 13.8917(16) Å, Z = 4. It exhibits an isolated [BP2O8]3- unit that is built from nearly ideal tetrahedral BO4 and PO4 groups, which are connected to each other alternatively by corner-sharing O atoms to make a 12-membered ring. Transmission spectroscopy illustrates that the UV cutoff edge is at approximately 235 nm. Furthermore, IR spectroscopy, thermal analysis, and second-harmonic generation (SHG) measurements were also performed on the reported material. KPbBP2O8 is synthesized and its structure is determined by single-crystal X-ray diffraction. Thermal and XRD analysis show that KPbBP2O8 melts congruently. IR and UV/Vis spectroscopy and second-harmonic generation measurements are also performed on the reported material. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.