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Tuning the mechanical properties of dicyanamide-based molecular perovskites

Grover, S., Burger, S., Butler, K. T., Hemmer, K., Vervoorts, P., Kieslich, G. and Grau-Crespo, R. ORCID: (2023) Tuning the mechanical properties of dicyanamide-based molecular perovskites. CrystEngComm, 25 (23). pp. 3439-3444. ISSN 1466-8033

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To link to this item DOI: 10.1039/D3CE00009E


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.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:111926
Uncontrolled Keywords:perovskites, bulk modulus, density functional theory
Publisher:Royal Society of Chemistry


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