Norberg Stefan T, Sobolev Alexander N, Streltsov Victor A
Materials and Surface Chemistry, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
Acta Crystallogr B. 2003 Jun;59(Pt 3):353-60. doi: 10.1107/s0108768103008450. Epub 2003 May 23.
An accurate structure model of sodium-doped potassium titanyl phosphate, (Na(0.114)K(0.886))K(TiO)(2)(PO(4))(2), has been determined at 10.5 K by single-crystal X-ray diffraction. In addition to the low-temperature data, X-ray intensities have been collected at room temperature. When the temperature was decreased from room temperature to 10.5 K, both potassium cations moved 0.033 (2) A along the c-axis, i.e. in the polar direction within the rigid Ti-O-P network. This alkaline metal ion displacement can be related to the Abrahams-Jamieson-Kurtz T(C) criteria for oxygen framework ferroelectrics. Potassium titanyl phosphate (KTP) is a well known material for second harmonic generation (SHG), and the influence of sodium dopant on the TiO(6) octahedral geometry and SHG is discussed. The material studied crystallizes in the space group Pna2(1) with Z = 4, a = 12.7919 (5), b = 6.3798 (4), c = 10.5880 (7) A, V = 864.08 (9) A(3), T = 10.5 (3) K and R = 0.023.
通过单晶X射线衍射在10.5 K下确定了掺钠钛酸钾磷酸酯(Na(0.114)K(0.886))K(TiO)(2)(PO(4))(2)的精确结构模型。除了低温数据外，还在室温下收集了X射线强度。当温度从室温降至10.5 K时，两个钾阳离子都沿c轴移动了0.033(2)Å，即在刚性Ti-O-P网络内的极性方向上移动。这种碱金属离子位移可能与氧骨架铁电体的亚伯拉罕斯-贾米森-库尔茨T(C)标准有关。钛酸钾磷酸酯(KTP)是一种众所周知的二次谐波产生(SHG)材料，并讨论了钠掺杂剂对TiO(6)八面体几何形状和SHG的影响。所研究的材料结晶于空间群Pna2(1)，Z = 4，a = 12.7919(5)，b = 6.3798(4)，c = 10.5880(7)Å，V = 864.08(9)Å(3)，T = 10.5(3)K，R = 0.023。
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