Discovery of chalcogenides structures and compositions using mixed fluxes

Xiuquan Zhou, Venkata Surya Chaitanya Kolluru, Wenqian Xu, Luqing Wang, Tieyan Chang, Yu-Sheng Chen, Lei Yu, Jianguo Wen, Maria K. Y. Chan, Duck Young Chung and Mercouri G. Kanatzidis ()
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Xiuquan Zhou: Argonne National Laboratory
Venkata Surya Chaitanya Kolluru: Argonne National Laboratory
Wenqian Xu: Argonne National Laboratory
Luqing Wang: Argonne National Laboratory
Tieyan Chang: The University of Chicago
Yu-Sheng Chen: The University of Chicago
Lei Yu: Argonne National Laboratory
Jianguo Wen: Argonne National Laboratory
Maria K. Y. Chan: Argonne National Laboratory
Duck Young Chung: Argonne National Laboratory
Mercouri G. Kanatzidis: Argonne National Laboratory

Nature, 2022, vol. 612, issue 7938, 72-77

Abstract: Abstract Advancements in many modern technologies rely on the continuous need for materials discovery. However, the design of synthesis routes leading to new and targeted solid-state materials requires understanding of reactivity patterns1–3. Advances in synthesis science are necessary to increase efficiency and accelerate materials discovery4–10. We present a highly effective methodology for the rational discovery of materials using high-temperature solutions or fluxes having tunable solubility. This methodology facilitates product selection by projecting the free-energy landscape into real synthetic variables: temperature and flux ratio. We demonstrate the effectiveness of this technique by synthesizing compounds in the chalcogenide system of A(Ba)-Cu-Q(O) (Q = S or Se; A = Na, K or Rb) using mixed AOH/AX (A = Li, Na, K or Rb; X = Cl or I) fluxes. We present 30 unreported compounds or compositions, including more than ten unique structural types, by systematically varying the temperature and flux ratios without requiring changing the proportions of starting materials. Also, we found that the structural dimensionality of the compounds decreases with increasing reactant solubility and temperature. This methodology serves as an effective general strategy for the rational discovery of inorganic solids.

Date: 2022
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DOI: 10.1038/s41586-022-05307-7

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