Models of Oxygen Occupancy in Lead Phosphate Apatite Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O
- 주제(기타) Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
- 설명문(일반) [Ogawa, Kanta; Tolborg, Kasper; Walsh, Aron] Imperial Coll London, Dept Mat, London SW7 2AZ, England; [Walsh, Aron] Ewha Womans Univ, Dept Phys, Seoul 03760, South Korea
- 등재 SCIE, SCOPUS
- OA유형 hybrid
- 발행기관 AMER CHEMICAL SOC
- 발행년도 2023
- 총서유형 Journal
- URI http://www.dcollection.net/handler/ewha/000000211577
- 본문언어 영어
- Published As https://doi.org/10.1021/acsenergylett.3c01651
초록/요약
Lead phosphate apatite, the parent compound of the proposed room-temperature superconductor LK-99, features a [Pb-10(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 Pb-10(PO4)(6)O-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.
more