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RESEARCH PAPER · Chemical Science · 2020

Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design

Rebecca McClain, Christos D. Malliakas, Jiahong Shen, Jiangang He, Chris M. Wolverton, Gabriela B. González, Mercouri G. Kanatzidis

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Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-designOriginalToward autonomous design and synthesis of novel inorganic materials159In Situ Mechanistic Studies of Two Divergent Synthesis Routes Forming the Heteroanionic BiOCuSe27New Compounds and Phase Selection of Nickel Sulfides via Oxidation State Control in Molten Hydroxides20Panoramic (in beam) studies of materials synthesis1Morphology and Growth Habit of the New Flux-Grown Layered Semiconductor KBiS 2 Revealed by Diffraction Contrast Tomography7Cubic Stuffed-Diamond Semiconductors LiCu 3 TiQ 4 (Q = S, Se, and Te)16Remarkable Infrared Nonlinear Optical, Dielectric, and Strong Diamagnetic Characteristics of Semiconducting K3[BiS3]5Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79AgMAsS3 (M = Cd, Hg): Double d10 Cation-Containing Thioarsenites(III) Exhibiting High Photocurrent Response and Moderate Second Harmonic Generation11Abinitio study of alkali-metal-based bismuth selenides ( ABiSe2 ; A = K, Na) for photovoltaic and thermoelectric applications4Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 222Kinetic and Thermodynamic Pathways Via Ion Exchange Metathesis of Cobalt Thiophosphate0Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis27Insights into the band gap anomalies of certain bismuth-based chalcogenides through ab initio calculations of structural and electronic properties8Rare Bird: U+5 in Uranium Chalcogenides6A critical reflection on attempts to machine-learn materials synthesis insights from text-mined literature recipes16Facile one-pot synthesis of high-purity sodium antimony chalcogenides in polar solvents3Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series6Computational screening of NaSbSe2 ternary chalcogenide for photovoltaic and thermoelectric applications3Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series8Learning, working, and teaching non-standard Crystallographic Techniques0Structure-property relationships in IR nonlinear optical chalcogenides with stereochemically active lone pairs29Solution-based synthesis of nanocrystalline KBiS 2 films at low temperatures and study of photoinduced charge generation0Rationalizing Patterns in the Cation Ordering, Geometric Distortion, and Electronic Properties of a Class of I–V–VI 2 Chalcogenide Semiconductors0Adding Another Syngony to the K–Cd–Sb System: Synthesis, Structure, and Properties of Cubic, Clathrate-Like K 3 Cd 12 Sb 101KCuBi4S7: An Expanded Bi2S3 Structure Type with a Narrow Band Gap and Ultralow Thermal Conductivity0Anomalous Mass‐Trend Lattice Thermal Conductivity and Exceptional Thermoelectric Performance in AMTe2 (A = Na, K, Rb, Cs; M = Sc, Y) Driven by Hierarchical Rattling0

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  1. Toward autonomous design and synthesis of novel inorganic materials

    Materials Horizons · 2021-01-01

    Nathan J. Szymanski, Yan Zeng, Haoyan Huo, Christopher J. Bartel, Haegyeom Kim, Gerbrand Ceder

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  2. In Situ Mechanistic Studies of Two Divergent Synthesis Routes Forming the Heteroanionic BiOCuSe

    Journal of the American Chemical Society · 2021-07-30

    Rebecca McClain, Christos D. Malliakas, Jiahong Shen, Christopher Wolverton, Mercouri G. Kanatzidis

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  3. New Compounds and Phase Selection of Nickel Sulfides via Oxidation State Control in Molten Hydroxides

    Journal of the American Chemical Society · 2021-08-19

    Xiuquan Zhou, David J. Mandia, Hyowon Park, Mahalingam Balasubramanian, Lei Yu, Jianguo Wen, Andrey Andreevich Yakovenko, Duck Young Chung, Mercouri G. Kanatzidis

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  4. Panoramic (in beam) studies of materials synthesis

    Elsevier eBooks · 2021-10-12

    Mercouri G. Kanatzidis, Rebecca McClain

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  5. Morphology and Growth Habit of the New Flux-Grown Layered Semiconductor KBiS 2 Revealed by Diffraction Contrast Tomography

    Crystal Growth & Design · 2022-03-31

    Kejian Qu, Hrishikesh Bale, Zachary W. Riedel, Junehu Park, Leilei Yin, André Schleife, Daniel P. Shoemaker

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  6. Cubic Stuffed-Diamond Semiconductors LiCu 3 TiQ 4 (Q = S, Se, and Te)

    Journal of the American Chemical Society · 2022-07-07

    Michael A. Quintero, Jiahong Shen, Craig C. Laing, Christopher Wolverton, Mercouri G. Kanatzidis

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  7. Remarkable Infrared Nonlinear Optical, Dielectric, and Strong Diamagnetic Characteristics of Semiconducting K3[BiS3]

    The Journal of Physical Chemistry Letters · 2022-07-27

    Mohammad Reza Ghazanfari, Laura Vittadello, Dominik Al‐Sabbagh, Archa Santhosh, Charlie Frankcom, Friederike Fuß, Clara Adele von Randow, K. Siemensmeyer, Johannes Christiaan Vrijmoed, Franziska Emmerling, Paul Jerabek, M. Imlau, Günther Thiele

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  8. Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions

    Chemistry of Materials · 2022-08-05

    Haoyan Huo, Christopher J. Bartel, Tanjin He, Amalie Trewartha, Alexander Dunn, Bin Ouyang, Anubhav Jain, Gerbrand Ceder

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  9. AgMAsS3 (M = Cd, Hg): Double d10 Cation-Containing Thioarsenites(III) Exhibiting High Photocurrent Response and Moderate Second Harmonic Generation

    Inorganic Chemistry · 2023-08-30

    Jian Tang, Fei Liang, Wenhao Xing, Chunlan Tang, Wenlong Yin, Bin Kang, Jianguo Deng

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  10. Abinitio study of alkali-metal-based bismuth selenides ( ABiSe2 ; A = K, Na) for photovoltaic and thermoelectric applications

    Physical Review Materials · 2024-01-29

    Simeon A. Abolade, Shittu B. Akinpelu, David Olubiyi Obada, Syam Kumar R, Fedwa El‐Mellouhi, Stefano Sanvito, Akinlolu Akande

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  11. Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 2

    Journal of the American Chemical Society · 2024-01-31

    Christopher L. Rom, Andrew C. Novick, Matthew J. McDermott, Andrey Andreevich Yakovenko, Jessica R. Gallawa, Gia Thinh Tran, Dominic Cudjoe Asebiah, Emily N. Storck, Brennan C. McBride, Rebecca C. Miller, Amy L. Prieto, Kristin Aslaug Persson, Eric S. Toberer, Vladan Stevanović, Andriy Zakutayev, James Richmond Neilson

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  12. Kinetic and Thermodynamic Pathways Via Ion Exchange Metathesis of Cobalt Thiophosphate

    Chemistry of Materials · 2024-05-10

    H. Cein Mandujano, Tianyu Li, Peter Y. Zavalij, Efrain E. Rodriguez

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  13. Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis

    Science Advances · 2024-07-03

    Nathan J. Szymanski, Young‐Woon Byeon, Yingzhi Sun, Yan Zeng, Jianming Bai, Martin S. Kunz, Dong‐Min Kim, Brett A. Helms, Christopher J. Bartel, Haegyeom Kim, Gerbrand Ceder

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  14. Insights into the band gap anomalies of certain bismuth-based chalcogenides through ab initio calculations of structural and electronic properties

    Results in Physics · 2024-07-27

    Simeon A. Abolade, Shittu B. Akinpelu, David Olubiyi Obada, Syam Kumar R, Akinlolu Akande

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  15. Rare Bird: U+5 in Uranium Chalcogenides

    Chemistry of Materials · 2024-08-12

    Anna A. Berseneva, Vladislav V. Klepov, Habiba Binte Kashem, Alevtina A. Maksimova, Gregory W. Morrison, Joshua Wright, Joseph C. Schaeperkoetter, Scott T. Misture, Hans‐Conrad zur Loye

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  16. A critical reflection on attempts to machine-learn materials synthesis insights from text-mined literature recipes

    Faraday Discussions · 2024-08-13

    Wenhao Q. Sun, Nicholas David

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  17. Facile one-pot synthesis of high-purity sodium antimony chalcogenides in polar solvents

    Inorganic Chemistry Frontiers · 2024-12-04

    Saeed Ahmadi Vaselabadi, Brynn Benham, Colin A. Wolden

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  18. Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

    Journal of the American Chemical Society · 2025-06-13

    Michael A. Viti, Zhi Li, Zhifu Liu, Chris M. Wolverton, Mercouri G. Kanatzidis

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  19. Computational screening of NaSbSe2 ternary chalcogenide for photovoltaic and thermoelectric applications

    Materials Science in Semiconductor Processing · 2025-06-25

    M. N. H. Liton, A.K.M. Farid Ul Islam, M.S.I. Sarker, M. Mozibur Rahman, M.K.R. Khan

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  20. Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series

    Journal of the American Chemical Society · 2025-08-07

    Michael A. Viti, Zhi Li, Chris M. Wolverton, Mercouri G. Kanatzidis

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  21. Learning, working, and teaching non-standard Crystallographic Techniques

    Structural Dynamics · 2025-09-01

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  22. Structure-property relationships in IR nonlinear optical chalcogenides with stereochemically active lone pairs

    Coordination Chemistry Reviews · 2025-09-03

    Hong Chen, Xin‐Tao Wu, Hua Lin

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  23. Solution-based synthesis of nanocrystalline KBiS 2 films at low temperatures and study of photoinduced charge generation

    Journal of Materials Chemistry C · 2025-12-19

    Marco Sigl, Melissa Sophie Egger, Daniel Knez, Harald Fitzek, Dmytro Neshchadin, Ison Hau, Thomas Webb, Fernando Warchomicka, Jiawen Han, Ruiqi Wu, Alex M. Ganose, Georg Gescheidt, Gerald Kothleitner, Gregor Trimmel, Saif Ahmed Haque, Thomas Rath

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  24. Rationalizing Patterns in the Cation Ordering, Geometric Distortion, and Electronic Properties of a Class of I–V–VI 2 Chalcogenide Semiconductors

    The Journal of Physical Chemistry C · 2026-01-12

    Gabe Flanagin, Robert Berger

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  25. Adding Another Syngony to the K–Cd–Sb System: Synthesis, Structure, and Properties of Cubic, Clathrate-Like K 3 Cd 12 Sb 10

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  26. KCuBi4S7: An Expanded Bi2S3 Structure Type with a Narrow Band Gap and Ultralow Thermal Conductivity

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  27. Anomalous Mass‐Trend Lattice Thermal Conductivity and Exceptional Thermoelectric Performance in AMTe2 (A = Na, K, Rb, Cs; M = Sc, Y) Driven by Hierarchical Rattling

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