Models of oxygen occupancy in lead phosphate apatite Pb10(PO4)6O
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Published version
Author(s)
Ogawa, Kanta
Tolborg, Kasper
Walsh, Aron
Type
Journal Article
Abstract
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.
Date Issued
2023-08-28
Date Acceptance
2023-08-18
Citation
ACS Energy Letters, 2023, 8 (9), pp.3941-3944
ISSN
2380-8195
Publisher
American Chemical Society (ACS)
Start Page
3941
End Page
3944
Journal / Book Title
ACS Energy Letters
Volume
8
Issue
9
Copyright Statement
© 2023 The Authors. Published by American Chemical Society. This article is licensed under CC-BY 4.0
License URL
Identifier
http://dx.doi.org/10.1021/acsenergylett.3c01651
Publication Status
Published
Date Publish Online
2023-08-28