Cation distribution and diffusion-path topologies of A-site-deficient perovskite LixLa(1−x)/3NbO3
Source abstract
Abstract
Li x La (1-x)/3 NbO 3 with an A-site-deficient perovskite structure was investigated with a focus on the relationship between its atomic configuration and Li + diffusion properties.To this end, total scattering (diffraction) measurements were performed, and then reverse Monte Carlo modeling using the data was employed to construct the atomic configuration.The results suggest that the partial occupancy of La in the La-poor layer facilitate Li + diffusion across the layer owing to the volume contraction.Furthermore, topology analyses conducted via persistent homology using the constructed atomic configuration indicate that a large fourfold ring formed by Nb and O is one of the reasons for superior Li + diffusion in Li x La (1-x)/3 NbO 3 .
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Perovskite Materials and Applications · Polyoxometalates: Synthesis and Applications · Layered Double Hydroxides Synthesis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science
Center for Basic Research on Materials, National Institute for Materials Science
Department of Physical Science and Engineering, Nagoya Institute of Technology
Center for Artificial Intelligence and Mathematical Data Science, Okayama University
Faculty of Materials for Energy, Shimane University
References (40)
Show source-provided references
1. 1) D. Larcher and J.-M. Tarascon, Nat. Chem. 7, 19 (2015).10.1038/nchem.2085 ↗
2. 2) M. S. Whittingham, MRS Bull. 33, 411 (2008).10.1557/mrs2008.82 ↗
3. 3) Y. Kawakami, H. Ikuta and M. Wakihara, J. Solid State Electr. 2, 206 (1998).
4. 4) S. García-Martín, J. M. Rojo, H. Tsukamoto, E. Morán and M. A. Alario-Franco, Solid State Ionics 116, 11 (1999).10.1016/S0167-2738(98)00266-5 ↗
5. 5) A. Belous, E. Pashkova, O. Gavrilenko, O. V’yunov and L. Kovalenko, J. Eur. Ceram. Soc. 24, 1301 (2004).10.1016/S0955-2219(03)00501-6 ↗
6. 6) X. Gao, C. A. J. Fisher, Y. H. Ikuhara, Y. Fujiwara, S. Kobayashi, H. Moriwake, A. Kuwabara, K. Hoshikawa, K. Kohama, H. Iba and Y. Ikuhara, J. Mater. Chem. A 3, 3351 (2015).10.1039/C4TA07040B ↗
7. 7) Y. Fujiwara, K. Hoshikawa and K. Kohama, J. Cryst. Growth 433, 48 (2016).10.1016/j.jcrysgro.2015.09.033 ↗
8. 8) X. Hu, C. A. J. Fisher, S. Kobayashi, Y. H. Ikuhara, Y. Fujiwara, K. Hoshikawa, H. Moriwake, K. Kohama, H. Iba and Y. Ikuhara, Acta Mater. 156, 379 (2018).10.1016/j.actamat.2018.06.006 ↗
9. 9) Md. S. Ali, Y. Maruyama, M. Nagao, S. Watauchi and I. Tanaka, Solid State Ionics 350, 115330 (2020).10.1016/j.ssi.2020.115330 ↗
10. 10) S. Minegishi, T. Hoshina, T. Tsurumi, K. Lebbou and H. Takeda, J. Ceram. Soc. Jpn. 128, 481 (2020).10.2109/jcersj2.20026 ↗
11. 11) Z. Yang, R. E. Ward, N. Tanibata, H. Takeda, M. Nakayama and T. Asaka, J. Phys. Chem. C 124, 9746 (2020).10.1021/acs.jpcc.0c01350 ↗
12. 12) J. Hong, S. Kobayashi, A. Kuwabara, Y. H. Ikuhara, Y. Fujiwara and Y. Ikuhara, Molecules 26, 3559 (2021).10.3390/molecules26123559 ↗
13. 13) Z. Yang, R. E. Ward, N. Tanibata, H. Takeda, M. Nakayama and R. Kobayashi, Solid State Ionics 336–367, 115662 (2021).10.1016/j.ssi.2021.115662 ↗
14. 14) Y. Sakai, D. Urushihara, T. Asaka, K. Fukuda, Z. Yang, N. Tanibata, H. Takeda and M. Nakayama, Phys. Status Solidi B 259, 2100561 (2022).10.1002/pssb.202100561 ↗
15. 15) M. Nakayama, K. Imaki, H. Ikuta, Y. Uchimoto and M. Wakihara, J. Phys. Chem. B 106, 6437 (2002).
16. 16) X. Xiong, L. Yang, G. Liang, C. Wang, G. Chen, Z. Yang and R. Che, Adv. Funct. Mater. 32, 2106911 (2022).10.1002/adfm.202106911 ↗
17. 17) K. Hayashi, N. Happo, S. Hosokawa, W. Hu and T. Matsushita, J. Phys.-Condens. Mat. 24, 093201 (2012).10.1088/0953-8984/24/9/093201 ↗
18. 18) K. Kimura, J. Phys. Soc. Jpn. 91, 091005 (2022).10.7566/JPSJ.91.091005 ↗
19. 19) K. Kimura, S. Yamazaki, N. Kitamura, Y. Takabayashi, H. Takeda, R. Kobayashi, H. Tajiri, T. Honda and K. Hayashi, J. Appl. Phys. 138, 115109 (2025).10.1063/5.0275735 ↗
20. 20) R. L. McGreevy and L. Pusztai, Mol. Simulat. 1, 359 (1988).10.1080/08927028808080958 ↗
21. 21) N. Kitamura and S. Kohara, in “Hyperordered Structures in Materials: Disorder in Order and Order within Disorder”, Ed. by K. Hayashi, Chap. 10, Springer (2023) pp. 249–263.10.1007/978-981-99-5235-9_10 ↗
22. 22) J.-T. Han, Y.-H. Huang and J. B. Goodenough, Chem. Mater. 23, 2027 (2011).10.1021/cm200441h ↗
23. 23) K. Ise, S. Morimoto, Y. Harada and N. Takami, Solid State Ionics 320, 7 (2018).10.1016/j.ssi.2018.02.027 ↗
24. 24) R. Inada, R. R. Kumasaka, S. Inabe, T. Tojo and Y. Sakurai, J. Electrochem. Soc. 166, A5157 (2019).10.1149/2.0241903jes ↗
25. 25) K. J. Griffith, I. D. Seymour, M. A. Hope, M. M. Butala, L. K. Lamontagne, M. B. Preefer, C. P. Koçer, G. Henkelman, A. J. Morris, M. J. Cliffe, S. E. Dutton and C. P. Grey, J. Am. Chem. Soc. 141, 16706 (2019).10.1021/jacs.9b06669 ↗
26. 26) N. Kitamura, H. Matsubara, K. Kimura, I. Obayashi, Y. Onodera, K. Nakashima, H. Morita, M. Shiga, Y. Harada, C. Ishibashi, Y. Idemoto and K. Hayashi, NPG Asia Mater. 16, 62 (2024).10.1038/s41427-024-00581-5 ↗
27. 27) F. Izumi and K. Momma, Solid State Phenom. 130, 15 (2007).10.4028/www.scientific.net/SSP.130.15 ↗
28. 28) D. A. Keen, J. Appl. Crystallogr. 34, 172 (2001).10.1107/S0021889800019993 ↗
29. 29) M. G. Tucker, D. A. Keen, M. T. Dove, A. L. Goodwin and Q. Hui, J. Phys.-Condens. Mat. 19, 335218 (2007).10.1088/0953-8984/19/33/335218 ↗
30. 30) I. D. Brown and D. Altermatt, Acta Crystallogr. B 41, 244 (1985).10.1107/S0108768185002063 ↗
31. 31) S. T. Norberg, M. G. Tucker and S. Hull, J. Appl. Crystallogr. 42, 179 (2009).10.1107/S0021889809004981 ↗
32. 32) https://shinichinishimura.github.io/pyabst/.
33. 33) S. Le Roux and P. Jund, Comp. Mater. Sci. 49, 70 (2010).10.1016/j.commatsci.2010.04.023 ↗
34. 34) I. Obayashi, T. Nakamura and Y. Hiraoka, J. Phys. Soc. Jpn. 91, 091013 (2022).10.7566/JPSJ.91.091013 ↗
35. 35) https://homcloud.dev/index.en.html.
36. 36) Y. Hiraoka, T. Nakamura, A. Hirata, E. G. Escolar, K. Matsue and Y. Nishiura, P. Natl. Acad. Sci. USA 113, 7035 (2016).10.1073/pnas.1520877113 ↗
37. 37) N. Kitamura, R. Nagai, C. Ishibashi and Y. Idemoto, Electrochemistry 92, 087002 (2024).10.5796/electrochemistry.24-00066 ↗
38. 38) N. Kitamura, Y. Suzuki, C. Ishibashi and Y. Idemoto, Electrochemistry 93, 063010 (2025).10.5796/electrochemistry.25-71036 ↗
39. 39) C. S. Marians and L. W. Hobbs, J. Non-Cryst. Solids 124, 242 (1990).10.1016/0022-3093(90)90269-R ↗
40. 40) F. Yu, S. Wang, R. Yekani, A. L. Monaca and G. P. Demopoulos, J. Energy Storage 95, 112482 (2024).10.1016/j.est.2024.112482 ↗