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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

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

doi: 10.1063/1674-0068/cjcp2212177
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  • Corresponding author: Email: houchunju@jxust.edu.cn
  • Received Date: 2022-12-15
  • Accepted Date: 2023-02-23
  • Available Online: 2023-02-26
  • 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+.

     

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