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Structure around Oxygen Vacancy in α-Quartz

The introduction of vacancies in a crystalline solid causes a local rearrangement of atoms around
the defect. The purpose of this case study is the prediction of such changes in α-quartz.

Structure around Oxygen Vacancy in α-Quartz

An inspection of the optimized structure shows the formation of a Si-Si dimer, which closes the void created by the removal of an oxygen atom.

Moving the cursor over this Si-Si bond displays the bond length in the lower left corner of the MEDEA window. A value of 2.4155 Å is obtained for this newly formed bond.