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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structural phase transition and hydrogen ordering of TlH2PO4 at low temperature.
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Structural phase transition and hydrogen ordering of TlH2PO4 at low temperature.

机译：TlH2PO4在低温下的结构相变和氢有序化。

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摘要

The crystal structure of TlH(2)PO(4) (TDP) has been studied at low temperature. The lattice parameters were derived from high-resolution X-ray powder diffraction in the temperature range between 8 and 300 K. A detailed crystal structure analysis of the antiferroelectric low-temperature phase TDP-III has been performed based on neutron diffraction data measured at 210 K on a twinned crystal consisting of two domain states. The structure model in the triclinic space group Par 1 is characterized by a complete ordering of all the H atoms in the asymmetric O-H...O hydrogen bonds. The phase transition from the ferroelastic TDP-II to the antiferroelectric TDP-III phase at 229.5 +/- 0.5 K is only slightly of first order and shows no detectable hysteresis effects. Its mechanism is driven by the hydrogen ordering between the partially ordered TDP-II state and the completely ordered TDP-III state. The polymorphism of TDP and the fully deuterated TlD(2)PO(4) (DTDP) is presented in the form of group-subgroup relations between the different space groups.
机译：TlH（2）PO（4）（TDP）的晶体结构已在低温下进行了研究。晶格参数是从8到300 K的温度范围内的高分辨率X射线粉末衍射得出的。反铁电低温相TDP-III的详细晶体结构分析是根据210℃下测得的中子衍射数据进行的孪晶上的K由两个畴态组成。三斜空间群P bar 1中的结构模型的特征在于不对称O-H ... O氢键中所有H原子的完全排序。在229.5 +/- 0.5 K时从铁弹性TDP-II到反铁电TDP-III的相变仅是一阶的，并且没有可检测到的磁滞效应。其机理由部分有序的TDP-II状态和完全有序的TDP-III状态之间的氢有序性驱动。 TDP和完全氘代的T1D（2）PO（4）（DTDP）的多态性以不同空间组之间的组-子组关系形式呈现。

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