Models of Oxygen Occupancy in Lead Phosphate Apatite Pb10(PO4)6O

Kanta Ogawa, Kasper Tolborg, Aron Walsh

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Lead phosphate apatite, the parent compound of the proposed room-temperature superconductor LK-99, features a [Pb10(PO4)6]II scaffold with a charge-compensating oxide ion. This O-II occupies a 4e site in the P63/m unit cell, with 25% probability on average. We model the occupancy of this site from substoichiometric (x = 0) to superstoichiometric (x = 4) regimes in Pb10(PO4)6Ox. Doping is predicted by adjusting the oxygen composition within the ⟨0001⟩ channel, with evidence for strong O-O correlation. This behavior introduces a sensitivity to the crystal growth and annealing conditions, with an opportunity for novel functionality to emerge.

Original languageEnglish
Pages (from-to)3941-3944
Number of pages4
JournalACS Energy Letters
Issue number9
StatePublished - 8 Sep 2023

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© 2023 The Authors. Published by American Chemical Society.


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