Hydrothermal Synthesis of a Three-dimensional Open-framework Oxyfluorinated Titanium Phosphate and ComputerSimulation of the Template Positions

Abstract

Abstract: Ti₄(PO₄)₄(HPO₄)₂F₂·[(CH₃)₂N(CH₂)₂NH₃][H₃O](denoted TP-J3), a oxyfluorinated titanium phosphate compound, with a three-dimensional open framework was hydrothermally synthesized. It was characterized by X-ray powder diffraction, inductively coupled plasma, elemental analysis(CHN), and thermogravimetric analysis. The structure was determined by single-crystal X-ray diffraction analysis, which crystallizes in the trigonal space group P1 with a=0.635 3(1) nm, b=0.869 9 (2) nm, c=1.106 9(2) nm, α=93.94(3), β=90.13(3), γ=107.96(3), V=0.580 4(2) nm³, Z=2, R₁0.039 1, wR₂0.095 9, GOF=1.052. The structure was constructed from the secondary building units(SBUs, [Ti₂(PO₄)₂(HPO₄)F]. There exist two types of eight-membered ring channels along the b and c axes, which forms a 'cage-like structure'. The computer simulation was used to determine the possible positions of the organic template within the cages.

Key words: Hydrothermal synthesis, Fluorinated titanium phosphate, Molecular dynamics, Computer simulation, Template

CLC Number:

O614

TrendMD:

CHEN Chao, DING Hong, LI Guang-Hua, BI Ming-Hui, YI Zhuo, LI Yi, LI Shou-Gui, MENG He, LIU Li, PANG Wen-Qin. Hydrothermal Synthesis of a Three-dimensional Open-framework Oxyfluorinated Titanium Phosphate and ComputerSimulation of the Template Positions[J]. Chem. J. Chinese Universities, 2005, 26(7): 1189.

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Hydrothermal Synthesis of a Three-dimensional Open-framework Oxyfluorinated Titanium Phosphate and ComputerSimulation of the Template Positions

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