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RESEARCH PAPER · Angewandte Chemie International Edition · 2019

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Volodymyr Gvozdetskyi, Gourab Bhaskar, Maria Batuk, Xin Zhao, Renhai Wang, Scott L. Carnahan, Michael P. Hanrahan, Raquel A. Ribeiro, Paul C. Canfield, Aaron J. Rossini, Cai‐Zhuang Wang, Kai‐Ming Ho, Joke Hadermann, Julia V. Zaikina

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Computationally Driven Discovery of a Family of Layered LiNiB PolymorphsOriginalDirecting Boron–Phosphorus Bonds in Crystalline Solid: Oxidative Polymerization of P═B═P Monomers into 1D Chains21From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties28Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm16Clathrate XI K58Zn122Sb207: A New Branch on the Clathrate Family Tree12Clathrate XI K58Zn122Sb207: A New Branch on the Clathrate Family Tree8Discovering rare-earth-free magnetic materials through the development of a database39Lithium nickel borides: evolution of [NiB] layers driven by Li pressure14Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene81Progress, Challenges, and Opportunities in the Synthesis, Characterization, and Application of Metal-Boride-Derived Two-Dimensional Nanostructures104Strain modulated quantum spin Hall effect in monolayer NiB12Ternary Zinc Antimonides Unlocked Using Hydride Synthesis14Predictive Synthesis53How to Look for Compounds: Predictive Screening and in situ Studies in Na−Zn−Bi System8Topotactic BI 3 -assisted borodization: synthesis and electrocatalysis applications of transition metal borides17Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B88Hydride precursors in materials synthesis9Templated syntheses towards new boron-based nanomaterials0Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements17From Layered Antiferromagnet to 3D Ferromagnet: LiMnBi-to-MnBi Magneto-Structural Transformation2MAGUS: machine learning and graph theory assisted universal structure searcher139Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries8Prediction of Van Hove singularity systems in ternary borides10Exploring the A -V-Sb landscape beyond AV3Sb5 : A case study on the KV6Sb6 Kagome compound9Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides17Ternary Lithium Nickel Boride with 1D Rapid‐Ion‐Diffusion Channels as an Anode for Use in Lithium‐Ion Batteries16Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 222Density Functional Theory Prediction of Room-Temperature Two-Dimensional Ferromagnetic Materials for Applications as Spintronic Devices5Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network5Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides8Multifunctional Cubic Li2scb and Li2yb: Pressure-Tunable Bandgaps, Dirac Cones, and Ultralow Thermal Conductivity0Materials laboratories of the future for alloys, amorphous, and composite materials8High-throughput studies of novel magnetic materials in borides3Room-temperature ferromagnetism in a β ′ -FeB monolayer with pentacoordinate boron2Boron and phosphorus-based materials : from synthesis and reactivity to properties0High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications9Discovery and Synthesis of a Family of Boride Altermagnets8Prediction of L i 3 F e 8 B 8 compound with rapid one-dimensional ion diffusion channels1Higher Dimensionality in the Mg–Co–B System: Synthesis and Structure of Incommensurate Composite Mg 1+ε Co 4 B 41Two-Dimensional Orthorhombic Molybdenum Boride Enabled by Selective Mo–Al Bond Cleavage in MoAlB0

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  1. Directing Boron–Phosphorus Bonds in Crystalline Solid: Oxidative Polymerization of P═B═P Monomers into 1D Chains

    Journal of the American Chemical Society · 2019-08-06

    Katherine E. Woo, Jian Wang, Justin Mark, Kirill A. Kovnir

    Read original paper ↗ ·

  2. 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

    Read original paper ↗ ·

  3. Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

    Journal of Applied Physics · 2020-03-02

    Renhai Wang, Yang Sun, Volodymyr Gvozdetskyi, Xin Zhao, Feng Zhang, Linhan Xu, Julia V. Zaikina, Zijing Lin, Cai‐Zhuang Wang, Kai‐Ming Ho

    Read original paper ↗ ·

  4. Clathrate XI K58Zn122Sb207: A New Branch on the Clathrate Family Tree

    Angewandte Chemie International Edition · 2020-09-16

    Tori Cox, Volodymyr Gvozdetskyi, Mark Bertolami, Shannon Lee, Kristian Shipley, Oleg I. Lebedev, Julia V. Zaikina

    Read original paper ↗ ·

  5. Clathrate XI K58Zn122Sb207: A New Branch on the Clathrate Family Tree

    Angewandte Chemie · 2020-09-16

    Tori Cox, Volodymyr Gvozdetskyi, Mark Bertolami, Shannon Lee, Kristian Shipley, Oleg I. Lebedev, Julia V. Zaikina

    Read original paper ↗ ·

  6. Discovering rare-earth-free magnetic materials through the development of a database

    Physical Review Materials · 2020-11-11

    Masahiro Sakurai, Renhai Wang, Timothy Liao, Chao Zhang, Huaijun Sun, Yang Sun, Haidi Wang, Xin Zhao, Songyou Wang, Balamurugan Balasubramanian, Xiaoshan Xu, D. J. Sellmyer, Vladimir Antropov, Jian-Hua Zhang, Cai‐Zhuang Wang, Kai-Ming Ho, James R. Chelikowsky

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  7. Lithium nickel borides: evolution of [NiB] layers driven by Li pressure

    Inorganic Chemistry Frontiers · 2020-11-25

    Volodymyr Gvozdetskyi, Yang Sun, Xin Zhao, Gourab Bhaskar, Scott L. Carnahan, Colin P. Harmer, Feng Zhang, Raquel A. Ribeiro, Paul C. Canfield, Aaron J. Rossini, Cai‐Zhuang Wang, Kai‐Ming Ho, Julia V. Zaikina

    Read original paper ↗ ·

  8. Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene

    Journal of the American Chemical Society · 2021-03-15

    Gourab Bhaskar, Volodymyr Gvozdetskyi, Maria Batuk, Kamila Magdalena Wiaderek, Yang Sun, Renhai Wang, Chao Zhang, Scott L. Carnahan, Xun Wei Wu, Raquel A. Ribeiro, Sergey L. Bud’ko, Paul C. Canfield, Wenyu Huang, Aaron J. Rossini, Cai‐Zhuang Wang, Kai‐Ming Ho, Joke Hadermann, Julia V. Zaikina

    Read original paper ↗ ·

  9. Progress, Challenges, and Opportunities in the Synthesis, Characterization, and Application of Metal-Boride-Derived Two-Dimensional Nanostructures

    ACS Materials Letters · 2021-04-12

    Harini Gunda, Leonard E. Klebanoff, Peter Anand Sharma, Akash K. Varma, Varun Dolia, Kabeer Jasuja, Vitalie Stavila

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  10. Strain modulated quantum spin Hall effect in monolayer NiB

    Applied Physics Letters · 2021-05-03

    Qiaolin Yu, Yimei Fang, Xinrui Cao, Shunqing Wu, Zi‐Zhong Zhu

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  11. 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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  12. Predictive Synthesis

    Chemistry of Materials · 2021-07-02

    Kirill A. Kovnir

    Read original paper ↗ ·

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

    Chemistry - A European Journal · 2021-09-01

    Volodymyr Gvozdetskyi, Renhai Wang, Weiyi Xia, Feng Zhang, Zijing Lin, Kai‐Ming Ho, Gordon J. Miller, Julia V. Zaikina

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  14. Topotactic BI 3 -assisted borodization: synthesis and electrocatalysis applications of transition metal borides

    Journal of Materials Chemistry A · 2022-01-01

    Katherine E. Woo, Seongyoung Kong, Wei Chen, Tsz Hin Chang, Gayatri Viswanathan, Aida M. Díez, Viviana Sousa, Yury V. Kolen’ko, Oleg I. Lebedev, Marta Costa Figueiredo, Kirill A. Kovnir

    Read original paper ↗ ·

  15. 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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  16. Hydride precursors in materials synthesis

    Elsevier eBooks · 2022-10-15

    Adedoyin N. Adeyemi, Gourab Bhaskar, Tori Cox, Sangki Hong, Volodymyr Gvozdetskyi, Julia V. Zaikina

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  17. Templated syntheses towards new boron-based nanomaterials

    Unknown journal · 2022-11-28

    Fernando Igoa

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  18. Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements

    npj Computational Materials · 2022-12-24

    Renhai Wang, Weiyi Xia, Tyler J. Slade, Xinyu Fan, Huafeng Dong, Kai‐Ming Ho, Paul C. Canfield, Cai‐Zhuang Wang

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  19. From Layered Antiferromagnet to 3D Ferromagnet: LiMnBi-to-MnBi Magneto-Structural Transformation

    Chemistry of Materials · 2023-04-06

    Volodymyr Gvozdetskyi, Khusboo Rana, R. A. Ribeiro, Aishwarya Mantravadi, Adedoyin N. Adeyemi, Renhai Wang, Huafeng Dong, Kai‐Ming Ho, Yuji Furukawa, Paul C. Canfield, Julia V. Zaikina

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  20. MAGUS: machine learning and graph theory assisted universal structure searcher

    National Science Review · 2023-05-08

    Junjie Wang, Hao Gao, Yu Han, Chi Ding, Shuning Pan, Yong Wang, Qiuhan Jia, Hui‐Tian Wang, Dingyu Xing, Jian Sun

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  21. Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

    Inorganic Chemistry · 2023-05-17

    Jiaying Sun, Renhai Wang, Zhiyuan Ding, Xunjiang Zhang, QianRong Zhang, Bingkai Zhang, Huafeng Dong, Fu‐Gen Wu

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  22. Prediction of Van Hove singularity systems in ternary borides

    npj Computational Materials · 2023-10-28

    Yang Sun, Zhen Zhang, Andrew P. Porter, Kirill A. Kovnir, Kai‐Ming Ho, Vladimir Antropov

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  23. Exploring the A -V-Sb landscape beyond AV3Sb5 : A case study on the KV6Sb6 Kagome compound

    Physical Review Materials · 2023-11-15

    Aishwarya Mantravadi, Volodymyr Gvozdetskyi, Arka Sarkar, Yaroslav Mudryk, Julia V. Zaikina

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

    Accounts of Chemical Research · 2023-11-22

    Lucas T. Alameda, Katelyn J. Baumler, Rowan R. Katzbaer, Raymond E. Schaak

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  25. Ternary Lithium Nickel Boride with 1D Rapid‐Ion‐Diffusion Channels as an Anode for Use in Lithium‐Ion Batteries

    Small · 2023-12-12

    Wei Liu, Kai Zong, Usman ul Ghani, Ali Saad, Dongqing Liu, Yonggui Deng, Waseem Raza, Ying Li, Arshad Hussain, Pengfei Ye, Zhaoqi Song, Xingke Cai

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  26. 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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  27. Density Functional Theory Prediction of Room-Temperature Two-Dimensional Ferromagnetic Materials for Applications as Spintronic Devices

    ACS Applied Nano Materials · 2024-09-02

    Yujie Liu, Shu Wang, Yanbiao Wang, Zijin Wang, Xue Rui, Jinlian Lu, Yongjun Liu, Xiuyun Zhang, Xueke Yu

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  28. Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network

    Chemistry of Materials · 2024-09-27

    Paul Oftedahl, Nawsher J. Parvez, Zhen Zhang, Yang Sun, Vladimir Antropov, John Q. Xiao, Julia V. Zaikina

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  29. Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides

    Journal of the American Chemical Society · 2024-11-20

    Zhen Zhang, Shiya Chen, Feng Zheng, Vladimir Antropov, Yang Sun, Kai‐Ming Ho

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  30. Multifunctional Cubic Li2scb and Li2yb: Pressure-Tunable Bandgaps, Dirac Cones, and Ultralow Thermal Conductivity

    SSRN Electronic Journal · 2025-01-01

    Bohan Cao, Xinwei Wang, Yibo Sun, Mengxin Yang, Defang Duan, Fubo Tian, Tianhong Cui

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  31. Materials laboratories of the future for alloys, amorphous, and composite materials

    MRS Bulletin · 2025-01-29

    Sarbajit Banerjee, Ying Shirley Meng, Andrew M. Minor, Minghao Zhang, Nestor J. Zaluzec, Maria K. Y. Chan, Gerald T. Seidler, David W. McComb, Joshua Agar, Partha P. Mukherjee, Brent C. Melot, Karena W. Chapman, Beth S. Guiton, Robert F. Klie, Ian McCue, Paul M. Voyles, Ian G. Robertson, Ling Li, Miaofang Chi, Joel F. Destino, Arun Devaraj, Emmanuelle A. Marquis, Carlo U. Segre, Huinan Hannah Liu, Judith C. Yang, Kasra Momeni, Amit Misra, Niaz Abdolrahim, Julia E. Medvedeva, Wenjun Cai, Alp Sehirlioglu, Melike Dizbay-Onat, Apurva Mehta, Lori L. Graham-Brady, Benji Maruyama, Krishna Rajan, Jamie H. Warner, Mitra L. Taheri, Sergei V. Kalinin, B. Reeja‐Jayan, Udo D. Schwarz, Sindee L. Simon, Craig M. Brown

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  32. High-throughput studies of novel magnetic materials in borides

    AIP Advances · 2025-03-01

    Zhen Zhang, K. D. Belashchenko, Vladimir Antropov

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  33. Room-temperature ferromagnetism in a β ′ -FeB monolayer with pentacoordinate boron

    Physical review. B./Physical review. B · 2025-03-05

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  34. Boron and phosphorus-based materials : from synthesis and reactivity to properties

    Unknown journal · 2025-03-25

    Amandine Séné

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  35. High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications

    Advanced Powder Materials · 2025-04-17

    Xiaodong Lv, Ting Han, Rong Liu, Fengyu Li, Jian Ru Gong, Zhongfang Chen

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  36. Discovery and Synthesis of a Family of Boride Altermagnets

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  37. Prediction of L i 3 F e 8 B 8 compound with rapid one-dimensional ion diffusion channels

    Physical Review Materials · 2025-10-03

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  38. Higher Dimensionality in the Mg–Co–B System: Synthesis and Structure of Incommensurate Composite Mg 1+ε Co 4 B 4

    Journal of the American Chemical Society · 2025-12-10

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  39. Two-Dimensional Orthorhombic Molybdenum Boride Enabled by Selective Mo–Al Bond Cleavage in MoAlB

    Journal of the American Chemical Society · 2026-09-19

    Zexiang He, Shuo Wang, Yan Sun, Mingao Chen, Wentao Fan, Yuxuan Zhang, Chunfeng Hu, Shitao Wu, Houyu Ma, Yiyong Mai, Hao Sun, Sheng Hsiung Yang

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