Journal
INORGANIC CHEMISTRY
Volume 53, Issue 12, Pages 6241-6251Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic500778n
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Funding
- NSF-NSEC
- NSF-MRSEC
- Keck Foundation
- State of IllinoisU
- W. M. Keck Foundation
- National Institutes of Health
- Rice Foundation
- Robert H. Lurie Comprehensive Cancer center
- United States Department of Energy Basic Energy Sciences [DE-SC0005032]
- Welch Foundation [E-1457]
- American Chemical Society Petroleum Research Fund [52138-DNI10]
- Ludo Frevel Crystallography Scholarship
- U.S. Department of Energy (DOE) [DE-SC0005032] Funding Source: U.S. Department of Energy (DOE)
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Two lead fluorocarbonates, RbPbCO3F and CsPbCO3F, were synthesized and characterized. The materials were synthesized through solvothermal and conventional solid-state techniques. RbPbCO3F and CsPbCO3F were structurally characterized by single-crystal X-ray diffraction and exhibit 0 three-dimensional (3D) crystal structures consisting of corner-shared PbO6F2 polyhedra. For RbPbCO3F, infrared and ultraviolet-visible spectroscopy and thermogravimetric and differential thermal analysis measurements were performed. RbPbCO3F is a new noncentrosymmetric material and crystallizes in the achiral and nonpolar space group P (6) over bar m2 (crystal class (6) over bar m2). Powder second-harmonic generation (SHG) measurements on RbPbCO3F and CsPbCO3F using 1064 nm radiation revealed an SHG efficiency of approximately 250 and 300 x alpha-SiO2, respectively. Charge constants d(33) of approximately 72 and 94 pm/V were obtained for RbPbCO3F and CsPbCO3F, respectively, through converse piezoelectric measurements. Electronic structure calculations indicate that the nonlinear optical response originates from the distorted PbO6F2 polyhedra, because of the even-odd parity mixing of the 0 2p states with the nearly spherically symmetric 6s electrons of Pb2+. The degree of inversion symmetry breaking is quantified using a mode-polarization vector analysis and is correlated with cation size mismatch, from which it is possible to deduce the acentric properties of 3D alkali-metal fluorocarbonates.
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