Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO<sub>3</sub>

Xu Zhang; Jian Dong; Min Lu; Chun-Ju Hou

doi:10.1063/1674-0068/cjcp2212177

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Xu Zhang, Jian Dong, Min Lu, Chun-Ju Hou. Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2212177

Citation:

Xu Zhang, Jian Dong, Min Lu, Chun-Ju Hou. Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO₃[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2212177

Xu Zhang, Jian Dong, Min Lu, Chun-Ju Hou. Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2212177

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Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO₃

doi: 10.1063/1674-0068/cjcp2212177

School of Science, JiangXi University of Science and Technology, Ganzhou 341000, China

More Information

Corresponding author: Email: houchunju@jxust.edu.cn
Received Date: 2022-12-15
Accepted Date: 2023-02-23

Available Online: 2023-02-26

Abstract

Abstract

The pressure-induced structural phase transition of XeO₃ is studied by first principle calculations. The transition from P2₁2₁2₁ to Pnma accompanied by a drastic reduction of volume is found at 2.18 GPa. The symmetrilized Xe–O₂ bonds give rise to the better symmetry of high pressure phase. O-hopping between different possible local minima and the motion of Xe along the y axis may be responsible for phase transition. Results of electron localization function indicate that three ipsilateral Xe–O bonds lead to a lone-pair contour of Xe⁶⁺.
- First principle calculation,
- Phase transition,
- High pressure,
- O-hopping

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References(32)

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