Tuning the mechanical properties of dicyanamide-based molecular perovskites

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Grover, S., Burger, S., Butler, K. T., Hemmer, K., Vervoorts, P., Kieslich, G. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Tuning the mechanical properties of dicyanamide-based molecular perovskites. CrystEngComm, 25 (23). pp. 3439-3444. ISSN 1466-8033 doi: 10.1039/D3CE00009E

Abstract/Summary

ABX3 molecular perovskites have recently gained attention in the field of ferroelectrics and barocalorics where the materials’ mechanical properties such as mechanical stability, compressibility, hardness, and elasticity are important performance criteria. Akin to previous work on ceramic perovskites, research on molecular perovskites benefits from the modular building principle of the perovskite motif, enabling systematic studies to learn about the interplay of chemical composition, structure, and properties. Here we use the molecular perovskite series [(nPr)3(CH3)N]M(C2N3)3 (nPr = –(C3H7) and M2+= Mn, Co, Fe, Ni, Zn, Cd, Ba, Sr, Ca, Hg, or Mg) as a model system to study the impact of the M2+ metal species on the mechanical properties via lattice dynamic calculations and high-pressure powder X-ray diffraction. By using the bulk modulus as a proxy, we observe a relationship between geometric factors and mechanical properties that agree with chemical intuition. The results present a step forward for gradually refining our understanding of these materials, and contribute to the long-term goal, the design of material with targeted macroscopic properties.

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Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/111926
Identification Number/DOI	10.1039/D3CE00009E
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	perovskites, bulk modulus, density functional theory
Publisher	Royal Society of Chemistry
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Date Deposited:	17 May 2023 08:49	Date item deposited into CentAUR
Last Modified:	23 Jun 2024 02:19	Date item last modified

References

1. W. Li, Z. Wang, F. Deschler, S. Gao, R. H. Friend and A. K. Cheetham, Nat. Rev. Mater., 2017, 2, 16099. 2. M. Mączka, A. Ciupa, A. Gągor, A. Sieradzki, A. Pikul, B. Macalik and M. Drozd, Inorg. Chem., 2014, 53, 5260-5268. 3. Z.-Y. Du, Y.-P. Zhao, W.-X. Zhang, H.-L. Zhou, C.-T. He, W. Xue, B.-Y. Wang and X.-M. Chen, Chem. Comm., 2014, 50, 1989-1991. 4. Y. Wu, S. Shaker, F. Brivio, R. Murugavel, P. D. Bristowe and A. K. Cheetham, J. Am. Chem. Soc., 2017, 139, 16999-17002. 5. G. Kieslich and A. L. Goodwin, Mater. Horiz., 2017, 4, 362-366. 6. S. Burger, K. Hemmer, D. C. Mayer, P. Vervoorts, D. Daisenberger, J. K. Zaręba and G. Kieslich, Adv. Funct. Mater., 2022, n/a, 2205343. 7. H. L. B. Boström, M. S. Senn and A. L. Goodwin, Nat. Commun., 2018, 9, 2380. 8. H. L. B. Boström, CrystEngComm, 2020, 22, 961-968. 9. K. L. Svane, A. C. Forse, C. P. Grey, G. Kieslich, A. K. Cheetham, A. Walsh and K. T. Butler, J. Phys. Chem. Lett., 2017, 8, 6154-6159. 10. L.-J. Ji, S.-J. Sun, Y. Qin, K. Li and W. Li, Coord. Chem. Rev., 2019, 391, 15-29. 11. J. Feng, APL Mater., 2014, 2, 081801. 12. K. T. Butler, K. Svane, G. Kieslich, A. K. Cheetham and A. Walsh, Phys. Rev. B, 2016, 94, 180103. 13. G. Kieslich, J. M. Skelton, J. Armstrong, Y. Wu, F. Wei, K. L. Svane, A. Walsh and K. T. Butler, Chem. Mater., 2018, 30, 8782-8788. 14. S. A. Hallweger, C. Kaußler and G. Kieslich, Phys. Chem. Chem. Phys., 2022, 24, 9196-9202. 15. W. Li, S. Henke and A. K. Cheetham, APL Mater., 2014, 2, 123902. 16. W. Li, A. Thirumurugan, P. T. Barton, Z. Lin, S. Henke, H. H. M. Yeung, M. T. Wharmby, E. G. Bithell, C. J. Howard and A. K. Cheetham, J. Am. Chem. Soc., 2014, 136, 7801-7804. 17. G. Kieslich, S. Kumagai, A. C. Forse, S. Sun, S. Henke, M. Yamashita, C. P. Grey and A. K. Cheetham, Chem. Sci., 2016, 7, 5108-5112. 18. J.-C. Tan, P. Jain and A. K. Cheetham, Dalton Trans., 2012, 41, 3949-3952. 19. I. E. Collings, M. Bykov, E. Bykova, M. Hanfland, S. van Smaalen, L. Dubrovinsky and N. Dubrovinskaia, CrystEngComm, 2018, 20, 3512-3521. 20. M. Mączka, I. E. Collings, F. F. Leite and W. Paraguassu, Dalton Trans., 2019, 48, 9072-9078. 21. M. Mączka, M. Ptak, A. Gągor, A. Sieradzki, P. Peksa, G. Usevicius, M. Simenas, F. F. Leite and W. Paraguassu, J. Mater. Chem. C, 2019, 7, 2408-2420. 22. H. Gao, C. Li, L. Li, W. Wei, Y. Tan and Y. Tang, Dalton Trans., 2020, 49, 7228-7233. 23. Z. Yang, G. Cai, C. L. Bull, M. G. Tucker, M. T. Dove, A. Friedrich and A. E. Phillips, Philos. Trans. Royal Soc., 2019, 377, 20180227. 24. M. Ma̧czka, M. Kryś, S. Sobczak, D. L. M. Vasconcelos, P. T. C. Freire and A. Katrusiak, J. Phys. Chem. C, 2021, 125, 26958-26966. 25. M. Mączka, S. Sobczak, M. Kryś, F. F. Leite, W. Paraguassu and A. Katrusiak, J. Phys. Chem. C, 2021, 125, 10121-10129. 26. H. L. B. Boström and G. Kieslich, J. Phys. Chem. C, 2021, 125, 1467-1471. 27. J. M. Bermúdez-García, M. Sánchez-Andújar and M. A. Señarís-Rodríguez, J. Phys. Chem. Lett., 2017, 8, 4419-4423. 28. J. M. Bermúdez-García, M. Sánchez-Andújar, S. Castro-García, J. López-Beceiro, R. Artiaga and M. A. Señarís-Rodríguez, Nat. Commun., 2017, 8. 29. B. Li, Y. Kawakita, S. Ohira-Kawamura, T. Sugahara, H. Wang, J. Wang, Y. Chen, S. I. Kawaguchi, S. Kawaguchi, K. Ohara, K. Li, D. Yu, R. Mole, T. Hattori, T. Kikuchi, S.-i. Yano, Z. Zhang, Z. Zhang, W. Ren, S. Lin, O. Sakata, K. Nakajima and Z. Zhang, Nature, 2019, 567, 506-510. 30. S. Burger, S. Grover, K. T. Butler, H. L. B. Boström, R. Grau-Crespo and G. Kieslich, Mater. Horiz., 2021, 8, 2444-2450. 31. N. J. Brooks, B. L. L. E. Gauthe, N. J. Terrill, S. E. Rogers, R. H. Templer, O. Ces and J. M. Seddon, Rev. Sci. Instrum., 2010, 81, 064103. 32. A. Togo and I. Tanaka, Scr. Mater., 2015, 108, 1-5. 33. G. Feng, D. Gui and W. Li, Cryst. Growth. Des., 2018, 18, 4890-4895. 34. S. Sun, F. H. Isikgor, Z. Deng, F. Wei, G. Kieslich, P. D. Bristowe, J. Ouyang and A. K. Cheetham, ChemSusChem, 2017, 10, 3740-3745. 35. S. Sun, Y. Fang, G. Kieslich, T. J. White and A. K. Cheetham, J. Mater. Chem. A, 2015, 3, 18450-18455. 36. G. Kresse and J. Furthmüller, Phys. Rev. B, 1996, 54, 11169-11186. 37. G. Kresse and J. Furthmüller, Comput. Mater. Sci., 1996, 6, 15-50. 38. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865-3868. 39. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Phys. Rev. B, 1998, 57, 1505-1509. 40. L. Wang, T. Maxisch and G. Ceder, Phys. Rev. B, 2006, 73, 195107. 41. S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys., 2010, 132, 154104. 42. P. E. Blöchl, Phys. Rev. B, 1994, 50, 17953-17979. 43. G. Kresse and D. Joubert, Phys. Rev. B, 1999, 59, 1758-1775. 44. P. Vervoorts, J. Stebani, A. S. J. Méndez and G. Kieslich, ACS Materials Lett., 2021, 3, 1635-1651. 45. R. J. Angel, M. Alvaro and J. Gonzalez-Platas, Z. Kristallogr. – Cryst. Mater., 2014, 229, 405-419.

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