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RESEARCH PAPER · Materials Horizons · 2020

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

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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Selective metathesis synthesis of MgCr 2 S 4 by control of thermodynamic driving forcesOriginalSolvent-Free Mechanochemical Approach towards Thiospinel MgCr2S4 as a Potential Electrode for Post-Lithium Ion Batteries4Production and purification of anhydrous sodium sulfide21Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis89A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis120Bulk Synthesis, Structure, and Electronic Properties of Magnesium Zirconium Nitride Solid Solutions20Toward the Development of a High-Voltage Mg Cathode Using a Chromium Sulfide Host19Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space45Synthetic accessibility and stability rules of NASICONs121Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First‐Principles Evaluation24Metathesis routes to materials6Review of computational approaches to predict the thermodynamic stability of inorganic solids196Study of half metallic ferromagnetism and thermoelectric properties of spinel chalcogenides BaCr2X4 (X = S, Se, Te) for spintronic and energy harvesting54Thermodynamically Driven Synthetic Optimization for Cation‐Disordered Rock Salt Cathodes61Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides7Double pyrovanadates CaMgV 2 O 7 : Formation mechanism, phase structure, and thermodynamic properties12Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B88Solid-State Reaction Synthesis of Nanoscale Materials: Strategies and Applications228Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79Tunable magnetic interactions in mono-transition metal spinels MgCr2X4 (X=O,S,Se) and ACr2S4 (A=Ca,Sr,Ba)2Plasma-Enhanced Atomic Layer Deposition Assisted Low-Temperature Synthetic Routes to Rationally Designed Metastable c-Axis Aligned Hexagonal In-Zn-O13Design principles for NASICON super-ionic conductors146Data driven design of compositionally complex energy materials13Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials41Autonomous and dynamic precursor selection for solid-state materials synthesis47Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways8An autonomous laboratory for the accelerated synthesis of inorganic materials994Harnessing GPT-3.5 for text parsing in solid-state synthesis – case study of ternary chalcogenides26Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis6Navigating phase diagram complexity to guide robotic inorganic materials synthesis83Computationally Guided Synthesis of Battery Materials11Half metallic ferromagnetic and transport behavior of rare earth based CdGd2(S/Se)4 spinels8Electrode materials for calcium batteries: Future directions and perspectives13A critical reflection on attempts to machine-learn materials synthesis insights from text-mined literature recipes16Synthesis, Electronic Structure, and Redox Chemistry of Li 2 MnP 2 S 6 , a Candidate High-Voltage Cathode Material1Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5Establishing baselines for generative discovery of inorganic crystals10Spin-polarized analysis of ferromagnetism, optoelectronic and transport characteristics of HgGd2(S/Se)4 spinels: DFT-calculations4How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?9Unveiling phase evolution of complex oxides toward precise solid-state synthesis22Influence of Glycerol Plasticization on Ionic Conductivity and Structural Properties of MC:Dextran-Based Nanocomposite Polymer Electrolytes6Coupled Criterion Construction for Hydrogen-Induced Amorphization in Typical Hydrogen Storage Alloys: Experimental Validation0Machine Learning for Designing Perovskites and Perovskite‐Inspired Solar Materials: Emerging Opportunities and Challenges7First-principles study of ferromagnetism and thermoelectric aspects of Sr(Pr/Nd)2S4 spinel chalcogenides as promising aspirants for spintronic and energy applications0

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  1. Solvent-Free Mechanochemical Approach towards Thiospinel MgCr2S4 as a Potential Electrode for Post-Lithium Ion Batteries

    Batteries · 2020-08-24

    Laura Caggiu, Stefano Enzo, Lorenzo Stievano, Romain Berthelot, Claudio Gerbaldi, Marisa Falco, Sebastiano Garroni, Gabriele Mulas

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  2. Production and purification of anhydrous sodium sulfide

    Journal of Sulfur Chemistry · 2021-03-31

    William H. Smith, Jerry Birnbaum, Colin A. Wolden

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  3. 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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  4. A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

    Nature Communications · 2021-05-25

    Matthew J. McDermott, Shyam Dwaraknath, Kristin Aslaug Persson

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  5. Bulk Synthesis, Structure, and Electronic Properties of Magnesium Zirconium Nitride Solid Solutions

    Chemistry of Materials · 2021-06-16

    Christopher L. Rom, M. Jewels Fallon, Allison Wustrow, Amy L. Prieto, James Richmond Neilson

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  6. Toward the Development of a High-Voltage Mg Cathode Using a Chromium Sulfide Host

    ACS Materials Letters · 2021-07-15

    Lauren Blanc, Christopher J. Bartel, Haegyeom Kim, Yaosen Tian, Hyunchul Kim, AKIRA B. MIURA, Gerbrand Ceder, Linda F. Nazar

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  7. Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space

    Journal of the American Chemical Society · 2021-09-07

    Paul K. Todd, Matthew J. McDermott, Christopher L. Rom, Adam A. Corrao, Jonathan J. Denney, Shyam Dwaraknath, Peter G. Khalifah, Kristin Aslaug Persson, James Richmond Neilson

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  8. Synthetic accessibility and stability rules of NASICONs

    Nature Communications · 2021-10-01

    Bin Ouyang, Jingyang Wang, Tanjin He, Christopher J. Bartel, Haoyan Huo, Yan Eric Wang, Valentina Lacivita, Haegyeom Kim, Gerbrand Ceder

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  9. Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First‐Principles Evaluation

    Advanced Energy Materials · 2021-11-06

    Haesun Park, Christopher J. Bartel, Gerbrand Ceder, Peter Zapol

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  10. Metathesis routes to materials

    Elsevier eBooks · 2022-02-01

    Allison Wustrow, James Richmond Neilson

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  11. Review of computational approaches to predict the thermodynamic stability of inorganic solids

    Journal of Materials Science · 2022-02-01

    Christopher J. Bartel

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  12. Study of half metallic ferromagnetism and thermoelectric properties of spinel chalcogenides BaCr2X4 (X = S, Se, Te) for spintronic and energy harvesting

    Journal of Materials Research and Technology · 2022-04-04

    Gaber A. M. Mersal, Huda Alkhaldi, Ghulam Mustafa, Qasim Mahmood, Abeer Mera, S. Bouzgarrou, Ali Badawi, Abdallah A. Shaltout, Johan Boman, Mohammed A. Amin

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  13. Thermodynamically Driven Synthetic Optimization for Cation‐Disordered Rock Salt Cathodes

    Advanced Energy Materials · 2022-04-17

    Zijian Cai, Yaqian Zhang, Zhengyan Lun, Bin Ouyang, Leighanne C. Gallington, Yingzhi Sun, Han‐Ming Hau, Yu Chen, Mary Cooper Scott, Gerbrand Ceder

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  14. Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides

    Chemistry of Materials · 2022-05-10

    Allison Wustrow, Matthew J. McDermott, Daniel O’Nolan, Chia-Hao Liu, Gia Thinh Tran, Brennan C. McBride, Simon M. Vornholt, Chao Feng, Shyam Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Wenhao Q. Sun, Kristin Aslaug Persson, James Richmond Neilson

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  15. Double pyrovanadates CaMgV 2 O 7 : Formation mechanism, phase structure, and thermodynamic properties

    Journal of the American Ceramic Society · 2022-06-07

    Guishang Pei, Junyi Xiang, Qingyun Huang, Xuewei Lv

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  16. Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B8

    ACS Materials Au · 2022-06-10

    Gourab Bhaskar, Volodymyr Gvozdetskyi, Scott L. Carnahan, Renhai Wang, Aishwarya Mantravadi, Xun Wei Wu, Raquel A. Ribeiro, Wenyu Huang, Aaron J. Rossini, Kai‐Ming Ho, Paul C. Canfield, Oleg I. Lebedev, Julia V. Zaikina

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  17. Solid-State Reaction Synthesis of Nanoscale Materials: Strategies and Applications

    Chemical Reviews · 2022-06-17

    Amit Kumar, Soumen Dutta, Seonock Kim, Taewan Kwon, Santosh S. Patil, Nitee Kumari, Sampathkumar Jeevanandham, In Su Lee

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  18. 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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  19. Tunable magnetic interactions in mono-transition metal spinels MgCr2X4 (X=O,S,Se) and ACr2S4 (A=Ca,Sr,Ba)

    Physical Review Materials · 2023-02-23

    Ran Zhao, Chengyang Xu, Weidong Luo

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  20. Plasma-Enhanced Atomic Layer Deposition Assisted Low-Temperature Synthetic Routes to Rationally Designed Metastable c-Axis Aligned Hexagonal In-Zn-O

    Chemistry of Materials · 2023-06-26

    TaeHyun Hong, Hyeon Woo Kim, Yoon-Seo Kim, Hyun‐Jun Jeong, Sung Beom Cho, Jin‐Seong Park

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  21. Design principles for NASICON super-ionic conductors

    Nature Communications · 2023-08-25

    Jingyang Wang, Tanjin He, Xiaochen Yang, Zijian Cai, Yan Eric Wang, Valentina Lacivita, Haegyeom Kim, Bin Ouyang, Gerbrand Ceder

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  22. Data driven design of compositionally complex energy materials

    Computational Materials Science · 2023-09-30

    Lin Wang, Zhengda He, Bin Ouyang

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  23. Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials

    ACS Central Science · 2023-10-16

    Matthew J. McDermott, Brennan C. McBride, Corlyn E. Regier, Gia Thinh Tran, Yu Chen, Adam A. Corrao, Max C. Gallant, Gabrielle E. Kamm, Christopher J. Bartel, Karena W. Chapman, Peter G. Khalifah, Gerbrand Ceder, James Richmond Neilson, Kristin Aslaug Persson

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

    Nature Communications · 2023-10-31

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

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  25. Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways

    Matter · 2023-11-02

    Maged Abdelsamie, Kootak Hong, Kevin Cruse, Christopher J. Bartel, Viktoriia Baibakova, Amalie Trewartha, Anubhav Jain, Gerbrand Ceder, Carolin M. Sutter‐Fella

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  26. An autonomous laboratory for the accelerated synthesis of inorganic materials

    Nature · 2023-11-29

    Nathan J. Szymanski, Bernardus Rendy, Yuxing Fei, Rishi E. Kumar, Tanjin He, David Milsted, Matthew J. McDermott, Max C. Gallant, Ekin D. Cubuk, Amil Merchant, Haegyeom Kim, Anubhav Jain, Christopher J. Bartel, Kristin Aslaug Persson, Yan Zeng, Gerbrand Ceder

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  27. Harnessing GPT-3.5 for text parsing in solid-state synthesis – case study of ternary chalcogenides

    Digital Discovery · 2024-01-01

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  28. Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis

    Chemical Science · 2024-01-01

    Christopher L. Rom, Shaun O’Donnell, Kayla Huang, Ryan A. Klein, Morgan J. Kramer, Rebecca W. Smaha, Andriy Zakutayev

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  29. Navigating phase diagram complexity to guide robotic inorganic materials synthesis

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  30. Computationally Guided Synthesis of Battery Materials

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  31. Half metallic ferromagnetic and transport behavior of rare earth based CdGd2(S/Se)4 spinels

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  32. Electrode materials for calcium batteries: Future directions and perspectives

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

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  34. Synthesis, Electronic Structure, and Redox Chemistry of Li 2 MnP 2 S 6 , a Candidate High-Voltage Cathode Material

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  35. Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions

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  36. Establishing baselines for generative discovery of inorganic crystals

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  37. Spin-polarized analysis of ferromagnetism, optoelectronic and transport characteristics of HgGd2(S/Se)4 spinels: DFT-calculations

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  38. How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?

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  39. Unveiling phase evolution of complex oxides toward precise solid-state synthesis

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