Anions carrying excess charge dimerizing and leading to more stable defect configurations is common not only in oxides , but also more broadly , and is, of course, observed in lithium-rich cathode materials . This process is driven by excess holes localized on nearby oxygen ions that stabilize by forming an O-O bond. We further characterize this dimer as "molecular O 2 -like" owing to a relaxed bond length of 1.208 Å and an average magnetic moment over the two constituent oxygens of 0.761 µ B -closely matching the corresponding values of triplet O 2 . Further characterization of the structure using the lobster package assigns charges to these oxygens (via Mulliken and Löwdin partitioning) of approximately zero, and an integrated crystal orbital bond index between them of 0.95, indicating a highly covalent interaction .