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RESEARCH PAPER · Journal of the American Chemical Society · 2017

Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case

Alyssa S. Haynes, Constantinos C. Stoumpos, Haijie Chen, Daniel G. Chica, Mercouri G. Kanatzidis

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Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test CaseOriginalIn Situ Neutron Diffraction Studies of the Flux Crystal Growth of the Reduced Molybdates La 4 Mo 2 O 11 and Ce 4 Mo 2 O 11 : Revealing Unexpected Mixed-Valent Transient Intermediates and Determining the Sequence of Events during Crystal Growth19The 2019 materials by design roadmap322Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities15High Hole Mobility and Nonsaturating Giant Magnetoresistance in the New 2D Metal NaCu4Se4 Synthesized by a Unique Pathway23Heteroanionic Materials by Design: Progress Toward Targeted Properties237From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties28Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence13Selective metathesis synthesis of MgCr 2 S 4 by control of thermodynamic driving forces44Chalcogenides: Solid‐State Chemistry11“Soft” Alkali Bromide and Iodide Fluxes for Crystal Growth36Sequential pairwise reactions dictate phase evolution in the solid-state synthesis of multicomponent ceramics0Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design27Discovery of an olivine-type lithium manganese thiophosphate, LiMnPS 4 , via a building block approach2Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram20First-Principles Hydrothermal Synthesis Design to Optimize Conditions and Increase the Yield of Quaternary Heteroanionic Oxychalcogenides28Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis89Kinetically Stabilized Cation Arrangement in Li 3 YCl 6 Superionic Conductor during Solid‐State Reaction57Ternary Zinc Antimonides Unlocked Using Hydride Synthesis14In 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 Hydroxides20How to Look for Compounds: Predictive Screening and in situ Studies in Na−Zn−Bi System8Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry80Panoramic (in beam) studies of materials synthesis1Cubic Stuffed-Diamond Semiconductors LiCu 3 TiQ 4 (Q = S, Se, and Te)17Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction12Discovery of chalcogenides structures and compositions using mixed fluxes53Informing quantum materials discovery and synthesis using X-ray micro-computed tomography7Autonomous decision making for solid-state synthesis of inorganic materials1Stability and Metastability of Li3YCl6 and Li3HoCl613Autonomous and dynamic precursor selection for solid-state materials synthesis47Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides17Navigation through high-dimensional chemical space: discovery of Ba 5 Y 13 [SiO 4 ] 8 O 8.5 and Ba 3 Y 2 [Si 2 O 7 ] 22Mechanistically 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 synthesis27Topochemical Modulations from 1D Iron Fluoride Precursor to 3D Frameworks0Rare Bird: U+5 in Uranium Chalcogenides6Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5Rapid In Situ Investigation of Nitride Synthesis: Ambient Atmospheric Nitridation of 3d Metal Oxides Using Dicyandiamide3Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series6Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series9Ultrafast synthesis of ternary oxides via a design-test-make-analyze workflow1Adding Another Syngony to the K–Cd–Sb System: Synthesis, Structure, and Properties of Cubic, Clathrate-Like K 3 Cd 12 Sb 1012D dialkali metal-based monochalcogenide monolayers via ab-initio and ML analysis: A comprehensive study0Metastable Inorganic Materials through Reactive Molten-Salt Ion Exchange0

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  1. In Situ Neutron Diffraction Studies of the Flux Crystal Growth of the Reduced Molybdates La 4 Mo 2 O 11 and Ce 4 Mo 2 O 11 : Revealing Unexpected Mixed-Valent Transient Intermediates and Determining the Sequence of Events during Crystal Growth

    Chemistry of Materials · 2018-01-10

    Dileka Abeysinghe, Ashfia Huq, Jeongho Yeon, Mark D. Smith, Hans‐Conrad zur Loye

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  2. The 2019 materials by design roadmap

    Journal of Physics D Applied Physics · 2018-08-09

    Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Luboš Mitáš, Stefano Curtarolo A, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L. Green, Mercouri G. Kanatzidis, Mike F Toney, Sergiy I. Butenko, Bryce Meredig, Stephan Lany, Ursula R. Kattner, Albert V. Davydov, Eric S. Toberer, Vladan Stevanović, Aron Walsh, Nam‐Gyu Park, Alán Aspuru‐Guzik, Daniel P. Tabor, Jenny Nelson, James E. Murphy, Anant Setlur, John M. Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W. Martin, Andrew M. Rappe, Su‐Huai Wei, John D. Perkins

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  3. Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities

    Crystal Growth & Design · 2018-11-14

    Hong Chen, Pengfei Liu, Hua Lin, Li‐Ming Wu, Xin‐Tao Wu

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  4. High Hole Mobility and Nonsaturating Giant Magnetoresistance in the New 2D Metal NaCu4Se4 Synthesized by a Unique Pathway

    Journal of the American Chemical Society · 2018-12-11

    Haijie Chen, J. N. B. Rodrigues, Alexander J. E. Rettie, Tze‐Bin Song, Daniel G. Chica, Xianli Su, Jin‐Ke Bao, Duck Young Chung, W. K. Kwok, Lucas K. Wagner, Mercouri G. Kanatzidis

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  5. Heteroanionic Materials by Design: Progress Toward Targeted Properties

    Advanced Materials · 2019-03-12

    Jaye K. Harada, Nenian Charles, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  6. From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties

    Chemistry of Materials · 2019-10-03

    Volodymyr Gvozdetskyi, Bryan Owens‐Baird, Sangki Hong, Tori Cox, Gourab Bhaskar, Colin P. Harmer, Yang Sun, Feng Zhang, Cai‐Zhuang Wang, Kai‐Ming Ho, Julia V. Zaikina

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  7. Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence

    Journal of the American Chemical Society · 2019-10-07

    Haijie Chen, Rebecca McClain, Jiangang He, Chi Zhang, Jack N. Olding, Roberto dos Reis, Jin‐Ke Bao, Ido Hadar, Ioannis Spanopoulos, Christos D. Malliakas, Yihui He, Duck Young Chung, W. K. Kwok, Emily A. Weiss, Vinayak P. Dravid, Christopher Wolverton, Mercouri G. Kanatzidis

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  8. Selective metathesis synthesis of MgCr 2 S 4 by control of thermodynamic driving forces

    Materials Horizons · 2020-01-01

    AKIRA B. MIURA, Hiroaki Ito, Christopher J. Bartel, Wenhao Q. Sun, Nataly Carolina Rosero‐Navarro, Kiyoharu Tadanaga, Hiroko Nakata, Kazuhiko Maeda, Gerbrand Ceder

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  9. Chalcogenides: Solid‐State Chemistry

    Encyclopedia of Inorganic and Bioinorganic Chemistry · 2020-03-13

    Krishnan Rajeshwar, Robin T. Macaluso

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  10. “Soft” Alkali Bromide and Iodide Fluxes for Crystal Growth

    Frontiers in Chemistry · 2020-06-26

    Vladislav V. Klepov, Christian A. Juillerat, Kristen A. Pace, Gregory W. Morrison, Hans‐Conrad zur Loye

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  11. Sequential pairwise reactions dictate phase evolution in the solid-state synthesis of multicomponent ceramics

    arXiv (Cornell University) · 2020-09-23

    AKIRA B. MIURA, Christopher J. Bartel, Yusuke Goto, Yoshikazu Mizuguchi, Chikako Moriyoshi, Yoshihiro Kuroiwa, Yongming Wang, Toshie Yaguchi, Manabu Shirai, Masanori Nagao, Nataly Carolina Rosero‐Navarro, Kiyoharu Tadanaga, Gerbrand Ceder, Wenhao Q. Sun

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

    Chemical Science · 2020-11-23

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

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  13. Discovery of an olivine-type lithium manganese thiophosphate, LiMnPS 4 , via a building block approach

    Chemical Communications · 2021-01-01

    Srikanth Balijapelly, K. Ghosh, Aleksandr Chernatynskiy, Amitava Choudhury

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  14. Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram

    Journal of Materials Chemistry A · 2021-01-01

    Bor‐Rong Chen, Wenhao Q. Sun, Daniil A. Kitchaev, Kevin H. Stone, Ryan C. Davis, Gerbrand Ceder, Laura T. Schelhas, Michael F. Toney

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  15. First-Principles Hydrothermal Synthesis Design to Optimize Conditions and Increase the Yield of Quaternary Heteroanionic Oxychalcogenides

    Chemistry of Materials · 2021-04-05

    Lauren N. Walters, Chi Zhang, Vinayak P. Dravid, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  16. Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis

    Advanced Materials · 2021-05-05

    AKIRA B. MIURA, Christopher J. Bartel, Yosuke Goto, Yoshikazu Mizuguchi, Chikako Moriyoshi, Yoshihiro Kuroiwa, Yongming Wang, Toshie Yaguchi, Manabu Shirai, Masanori Nagao, Nataly Carolina Rosero‐Navarro, Kiyoharu Tadanaga, Gerbrand Ceder, Wenhao Q. Sun

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  17. Kinetically Stabilized Cation Arrangement in Li 3 YCl 6 Superionic Conductor during Solid‐State Reaction

    Advanced Science · 2021-06-17

    Hiroaki Ito, Kazuki Shitara, Yongming Wang, Kotaro Fujii, Masatomo Yashima, Yosuke Goto, Chikako Moriyoshi, Nataly Carolina Rosero‐Navarro, AKIRA B. MIURA, Kiyoharu Tadanaga

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  18. Ternary Zinc Antimonides Unlocked Using Hydride Synthesis

    Inorganic Chemistry · 2021-06-28

    Volodymyr Gvozdetskyi, Shannon Lee, Bryan Owens‐Baird, Juli‐Anna Dolyniuk, Tori Cox, Renhai Wang, Zijing Lin, Kai‐Ming Ho, Julia V. Zaikina

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  19. 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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  20. 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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  21. How to Look for Compounds: Predictive Screening and in situ Studies in Na−Zn−Bi System

    Chemistry - A European Journal · 2021-09-01

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  22. Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry

    Nature Communications · 2021-09-21

    Andrij Vasylenko, Jacinthe Gamon, Benjamin B. Duff, Vladimir V. Gusev, Matthew J. Rosseinsky, Marco Zanella, J. Felix Shin, Paul M. Sharp, Alexandra Morscher, Ruiyong Chen, Alex Ryan Neale, Laurence J. Hardwick, John B. Claridge, Frédéric Blanc, Michael W. Gaultois, Matthew Stephen Dyer, Matthew J. Rosseinsky

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  23. Panoramic (in beam) studies of materials synthesis

    Elsevier eBooks · 2021-10-12

    Mercouri G. Kanatzidis, Rebecca McClain

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  24. 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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  25. Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction

    Cell Reports Physical Science · 2022-08-01

    Bor‐Rong Chen, Stephan Lany, Leah L. Kelly, Elisabetta Arca, Yuki Iguchi, John D. Perkins, Hiroshi Yanagi, Michael F. Toney, Laura T. Schelhas, Andriy Zakutayev

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  26. Discovery of chalcogenides structures and compositions using mixed fluxes

    Nature · 2022-11-09

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  27. Informing quantum materials discovery and synthesis using X-ray micro-computed tomography

    npj Quantum Materials · 2022-12-29

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  28. Autonomous decision making for solid-state synthesis of inorganic materials

    arXiv (Cornell University) · 2023-04-19

    Nathan J. Szymanski, Pragnay Nevatia, Christopher J. Bartel, Yan Zeng, Gerbrand Ceder

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  29. Stability and Metastability of Li3YCl6 and Li3HoCl6

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  30. Autonomous and dynamic precursor selection for solid-state materials synthesis

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  31. Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides

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  32. Navigation through high-dimensional chemical space: discovery of Ba 5 Y 13 [SiO 4 ] 8 O 8.5 and Ba 3 Y 2 [Si 2 O 7 ] 2

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

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

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

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  37. Rare Bird: U+5 in Uranium Chalcogenides

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  39. Rapid In Situ Investigation of Nitride Synthesis: Ambient Atmospheric Nitridation of 3d Metal Oxides Using Dicyandiamide

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