Page 49 - Read Online

Page 14 of 15 Li et al. J. Mater. Inf. 2025, 5, 21 https://dx.doi.org/10.20517/jmi.2024.87

2201704. DOI
33. Guo, X.; Wang, Z.; Yang, J.; Gong, X. Machine-learning assisted high-throughput discovery of solid-state electrolytes for Li-ion
batteries. J. Mater. Chem. A. 2024, 12, 10124-36. DOI
34. Xiao, R.; Li, H.; Chen, L. High-throughput computational discovery of K CdO as an ion conductor for solid-state potassium-ion
2
2
batteries. J. Mater. Chem. A. 2020, 8, 5157-62. DOI
35. Wang, Y.; Liu, J.; Du, P.; Sun, Z.; Sun, Q. Screening topological quantum cathode materials for K-ion batteries by graph neural
network and first-principles calculations. ACS. Appl. Energy. Mater. 2023, 6, 4503-10. DOI
7 29 31
36. Toffoletti, L.; Kirchhain, H.; Landesfeind, J.; et al. Lithium ion mobility in lithium phosphidosilicates: crystal structure, Li, Si, and
P MAS NMR spectroscopy, and impedance spectroscopy of Li SiP and Li SiP . Chemistry 2016, 22, 17635-45. DOI
4
8
2
2
37. Haffner, A.; Bräuniger, T.; Johrendt, D. Supertetrahedral networks and lithium-ion mobility in Li SiP and LiSi P . Angew. Chem. Int.
2
2
2 3
Ed. Engl. 2016, 55, 13585-8. DOI
38. Haffner, A.; Hatz, A. K.; Moudrakovski, I.; Lotsch, B. V.; Johrendt, D. Fast sodium-ion conductivity in supertetrahedral
phosphidosilicates. Angew. Chem. Int. Ed. Engl. 2018, 57, 6155-60. DOI PubMed
39. Haffner, A.; Hatz, A. K.; Zeman, O. E. O.; Hoch, C.; Lotsch, B. V.; Johrendt, D. Polymorphism and fast potassium-ion conduction in
the T5 supertetrahedral phosphidosilicate KSi P . Angew. Chem. Int. Ed. Engl. 2021, 60, 13641-6. DOI PubMed PMC
2 3
40. Zhang, Z.; Guo, J.; Sun, S.; et al. Optimized valence state of Co and Ni in high-entropy alloy for high active-stable OER. Rare. Met.
2023, 42, 3607-13. DOI
41. Kabanov, A. A.; Morkhova, Y. A.; Bezuglov, I. A.; Blatov, V. A. 7.13 - Computational design of materials for metal-ion batteries. In:
Comprehensive inorganic chemistry III. Elsevier; 2023. pp. 404-29. DOI
42. Blatov, V. A.; Shevchenko, A. P.; Proserpio, D. M. Applied topological analysis of crystal structures with the program package
ToposPro. Cryst. Growth. Des. 2014, 14, 3576-86. DOI
+
43. Anurova, N.; Blatov, V.; Ilyushin, G.; Blatova, O.; Ivanovschitz, A.; Demyanets, L. Migration maps of Li cations in oxygen-
containing compounds. Solid. State. Ionics. 2008, 179, 2248-54. DOI
44. Meutzner, F.; Münchgesang, W.; Kabanova, N. A.; et al. On the way to new possible Na-ion conductors: the voronoi-dirichlet
approach, data mining and symmetry considerations in ternary Na oxides. Chemistry 2015, 21, 16601-8. DOI
45. Morkhova, Y. A.; Rothenberger, M.; Leisegang, T.; Adams, S.; Blatov, V. A.; Kabanov, A. A. Computational search for novel Zn-ion
conductors - a crystallochemical, bond valence, and density functional study. J. Phys. Chem. C. 2021, 125, 17590-9. DOI
46. Slater, J. C. Atomic radii in crystals. J. Chem. Phys. 1964, 41, 3199-204. DOI
47. Shannon, R. D.; Kabanova, N. A.; Fischer, R. X. Empirical electronic polarizabilities: deviations from the additivity rule. II. Structures
exhibiting ion conductivity. Cryst. Res. Technol. 2019, 54, 1900037. DOI
48. Chen, H.; Adams, S. Bond softness sensitive bond-valence parameters for crystal structure plausibility tests. IUCrJ 2017, 4, 614-25.
DOI PubMed PMC
49. Chen, H.; Wong, L. L.; Adams, S. SoftBV - a software tool for screening the materials genome of inorganic fast ion conductors. Acta.
Crystallogr. B. Struct. Sci. Cryst. Eng. Mater. 2019, 75, 18-33. DOI PubMed
50. Wong, L. L.; Phuah, K. C.; Dai, R.; Chen, H.; Chew, W. S.; Adams, S. Bond valence pathway analyzer - an automatic rapid screening
tool for fast ion conductors within softBV. Chem. Mater. 2021, 33, 625-41. DOI
51. He, B.; Mi, P.; Ye, A.; et al. A highly efficient and informative method to identify ion transport networks in fast ion conductors. Acta.
Mater. 2021, 203, 116490. DOI
52. Wong, L. L.; Chen, H.; Adams, S. Design of fast ion conducting cathode materials for grid-scale sodium-ion batteries. Phys. Chem.
Chem. Phys. 2017, 19, 7506-23. DOI PubMed
53. Chung, S. Y.; Bloking, J. T.; Chiang, Y. M. Electronically conductive phospho-olivines as lithium storage electrodes. Nat. Mater.
2002, 1, 123-8. DOI PubMed
54. Gu, W.; Ezbiri, M.; Prasada, R. R.; Avdeev, M.; Adams, S. Effects of penta- and trivalent dopants on structure and conductivity of Li
7
La Zr O . Solid. State. Ionics. 2015, 274, 100-5. DOI
3
2
12
55. Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864-71. DOI
56. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B. Condens. Matter. 1994, 50, 17953-79. DOI PubMed
57. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B.
Condens. Matter. 1996, 54, 11169-86. DOI PubMed
58. Wang, V.; Xu, N.; Liu, J.; Tang, G.; Geng, W. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis
using VASP code. Comput. Phys. Commun. 2021, 267, 108033. DOI
59. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-8. DOI
PubMed
60. Lalroliana, B.; Lalmuanchhana; Lalhriatzuala DFT + U study of electronic and optical properties of Cu TMTe : TM = V, Nb, Ta with
3 4
incorporation of SOC. Mater. Today. Proc. 2023, In Press,. DOI
61. Toukmaji, A. Y.; Board, J. A. Ewald summation techniques in perspective: a survey. Comput. Phys. Commun. 1996, 95, 73-92. DOI
62. Henkelman, G.; Jónsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and
saddle points. J. Chem. Phys. 2000, 113, 9978-85. DOI
63. Tan, P.; Wei, Z.; Shyy, W.; Zhao, T. Prediction of the theoretical capacity of non-aqueous lithium-air batteries. Appl. Energy. 2013,
109, 275-82. DOI