Neutron Diffraction Study of Phase Transition in Betaine Phosphate (CH_3)_3NCH_2COO・H_3PO_4 at 365 K(Condensed Matter : Structure, Mechanical and Thermal Properties)
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概要
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In order to study the phase transition in (CH_3)_3NCH_2COO・H_3PO_4(BP) at 365 K, crystal structure was re-determined at 373 K (phase I) and 298 K (phase II) by single-crystal neutron diffraction. In addition, temperature dependences of the 043 and 5^^-31 structure factors were examined in phase II. In the structure determination, reliability factor was converged at R = 0.055 for 1089 reflections in phase II and at R = 0.091 for 512 reflections in phase I. In phase II with the space group P2_1/c(Z = 4), two independent protons in the quasi-one-dimensional hydrogen bond chain of the PP_4 groups aligned along the b direction are disordered over two sites with distances 0.44 and 0.52 Å. The betaine (CH_3)_3NCH_2COO connects to the hydrogen bond chain by forming two further hydrogen bonds. As for two protons involved in the hydrogen bonds linking the betaine and chain, one is partially ordered between two sites with occupation probabilities 0.67 and 0.33, while another orders at an off-center position of the hydrogen bond displaced toward the phosphate oxygen. In phase I with the space group P2_1/m(Z = 2), the betaine and PO_4 group undergo a disorder over two orientations intersecting the mirror plane perpendicular to the b axis. The molecular orientations in the asymmetric structure unit of phase I agree almost with those of phase II, and the ordering pattern appeared in phase II is antiferroelectric both along the b and c directions. Assuming that eight formula units behave as a unit of the disorder, the temperature dependences of the 043 and 5^^-31 structure factors were analyzed by the quasi-one-dimensional Ising model. The Ising model reproduces quite well the behavior of the 043 and 5^^-31 structure factors in the wide temperature region of phase II. The interaction parameters for intrachain J_‖and interchain J_⊥ are determined to be 1197 and 0.260 K from the 043 structure factor, respectively.
- 社団法人日本物理学会の論文
- 2004-11-15
著者
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MACHIDA Mitsuo
Department of Physics, Kyushu University
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ISHIBASHI Toku
Department of Physics, Kyushu University
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Machida M
Department Of Physics Kyushu University
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Machida Mitsuo
Department Of Chemistry And Physics Condensed Matter Kyosho University
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Mitsuo Machida
Department Of Physics Kyushu University
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Ishibashi T
Department Of Physics Kyushu University
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Ishibashi Toku
Department Of Chemistry And Physics Condensed Matter Kyosho University
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