Difference in Structure and Electronic Properties of Oxygen Vacancies in α-Quartz and α-Cristobalite Phases of SiO2

In this paper, we looked at the α-cristobalite phase of silica (SiO2) and compared it to the better-studied α-quartz phase. We did this to explore how these two different phases would change when an oxygen atom was removed from the structure and charge was introduced as a result of removing oxygen. We investigated how the structure, stability, and experimentally measurable properties would change. Looking at the two phases allowed us to understand and contrast the stability of different structures found when oxygen was removed. This led to us being able to characterize oxygen vacancies in cristobalite and conclude that some oxygen vacancies that were stable in quartz would not be seen in cristobalite, these different structures can be seen in Figure 1. This could further our understanding of oxygen vacancy structures which have been debated for a long time and help experimentally characterize cristobalite samples.

Authors: KL Milton, TR Durrant, T Cobos Freire, AL Shluger