Inorganic Chemistry, volume 59, issue 22, pages 16225-16237
Monoclinic α-Na2 FePO4 F with Strong Antisite Disorder and Enhanced Na+Diffusion
4
Australian Nuclear Science and Technology Organisation, Locked bag 2001, Kirrawee DC, New South Wales 2232, Australia
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Publication type: Journal Article
Publication date: 2020-11-02
Journal:
Inorganic Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.6
ISSN: 00201669, 1520510X
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
A new monoclinic α-polymorph of the Na2FePO4F fluoride-phosphate has been directly synthesized via a hydrothermal method for application in metal-ion batteries. The crystal structure of the as-prepared α-Na2FePO4F studied with powder X-ray and neutron diffraction (P21/c, a = 13.6753(10) Å, b = 5.2503(2) Å, c = 13.7202(8) Å, β = 120.230(4)°) demonstrates strong antisite disorder between the Na and Fe atoms. As revealed with DFT-based calculations, α-Na2FePO4F has low migration barriers for Na+ along the main pathway parallel to the b axis, and an additional diffusion bypass allowing the Na+ cations to go around the Na/Fe antisite defects. These results corroborate with the extremely high experimental Na-ion diffusion coefficient of (1-5)·10-11 cm2·s-1, which is 2 orders of magnitude higher than that for the orthorhombic β-polymorph ((5-10)·10-13 cm2·s-1). Being tested as a cathode material in Na- and Li-ion battery cells, monoclinic α-Na2FePO4F exhibits a reversible specific capacity of 90 and 80 mAh g-1, respectively.
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Kirsanova M. A. et al. Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+Diffusion // Inorganic Chemistry. 2020. Vol. 59. No. 22. pp. 16225-16237.
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Kirsanova M. A., Akmaev A. S., Aksyonov D. A., Ryazantsev S. V., Nikitina V. A., Filimonov D. S., Avdeev M., Abakumov A. M. Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+Diffusion // Inorganic Chemistry. 2020. Vol. 59. No. 22. pp. 16225-16237.
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TY - JOUR
DO - 10.1021/acs.inorgchem.0c01961
UR - https://doi.org/10.1021%2Facs.inorgchem.0c01961
TI - Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+Diffusion
T2 - Inorganic Chemistry
AU - Filimonov, Dmitry S
AU - Kirsanova, Maria A
AU - Akmaev, Alexey S
AU - Aksyonov, D A
AU - Ryazantsev, Sergey V
AU - Avdeev, Maxim
AU - Abakumov, Artem M.
AU - Nikitina, Victoria A.
PY - 2020
DA - 2020/11/02 00:00:00
PB - American Chemical Society (ACS)
SP - 16225-16237
IS - 22
VL - 59
SN - 0020-1669
SN - 1520-510X
ER -
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@article{2020_Kirsanova,
author = {Dmitry S Filimonov and Maria A Kirsanova and Alexey S Akmaev and D A Aksyonov and Sergey V Ryazantsev and Maxim Avdeev and Artem M. Abakumov and Victoria A. Nikitina},
title = {Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+Diffusion},
journal = {Inorganic Chemistry},
year = {2020},
volume = {59},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021%2Facs.inorgchem.0c01961},
number = {22},
pages = {16225--16237},
doi = {10.1021/acs.inorgchem.0c01961}
}
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Kirsanova, Maria A., et al. “Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+Diffusion.” Inorganic Chemistry, vol. 59, no. 22, Nov. 2020, pp. 16225-16237. https://doi.org/10.1021%2Facs.inorgchem.0c01961.