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

Kanta Ogawa; Kasper Tolborg; Aron Walsh

doi:10.1021/acsenergylett.3c01651

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

Kanta Ogawa, Kasper Tolborg, Aron Walsh

Department of Physics

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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)₆O_x. 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 language	English
Pages (from-to)	3941-3944
Number of pages	4
Journal	ACS Energy Letters
Volume	8
Issue number	9
DOIs	https://doi.org/10.1021/acsenergylett.3c01651
State	Published - 8 Sep 2023

Bibliographical note

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

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10.1021/acsenergylett.3c01651

Cite this

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title = "Models of Oxygen Occupancy in Lead Phosphate Apatite Pb10(PO4)6O",

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.",

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AB - 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.

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