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  5. Models of oxygen occupancy in lead phosphate apatite Pb10(PO4)6O
 
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Models of oxygen occupancy in lead phosphate apatite Pb10(PO4)6O
File(s)
acsenergylett.3c01651.pdf (4.5 MB)
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
URI
http://hdl.handle.net/10044/1/106221
URL
http://dx.doi.org/10.1021/acsenergylett.3c01651
DOI
https://www.dx.doi.org/10.1021/acsenergylett.3c01651
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
https://creativecommons.org/licenses/by/4.0/
Identifier
http://dx.doi.org/10.1021/acsenergylett.3c01651
Publication Status
Published
Date Publish Online
2023-08-28
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