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New Noncentrosymmetric Tellurite Phosphate Material: Synthesis, Characterization, and Calculations of Te2O(PO4)2

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journal contribution
posted on 02.08.2010, 00:00 by Min Kyung Kim, Sang-Hwan Kim, Hong-Young Chang, P. Shiv Halasyamani, Kang Min Ok
A new noncentrosymmetric polar ternary tellurium(IV) oxide phosphate, Te2O(PO4)2, has been synthesized by a standard solid-state reaction, and the structure was determined by single crystal X-ray diffraction. The material shows a three-dimensional framework structure that is composed of slightly distorted TeO5 square pyramids and PO4 tetrahedra. Within the framework three-, four-, and seven-membered ring channels are observed along the [100] direction. In addition to structural characterization, second-harmonic generation (SHG) and piezoelectric measurements were performed. Powder SHG measurement on the Te2O(PO4)2, using 1064 nm radiation, indicated the material has a SHG efficiency of approximately 50 × α-SiO2. Converse piezoelectric measurements revealed a d33 value of 20 pm V−1. Thermogravimetric analysis, UV−vis diffuse reflectance, and infrared spectroscopy were also performed, as were electronic structure calculations. Crystal data: Te2O(PO4)2, monoclinic, space group Cc (No. 9), with a = 5.3819(7) Å, b = 13.6990(19) Å, c = 9.5866(12) Å, V = 686.73(16) Å3, and Z = 4.