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RESEARCH PAPER · Angewandte Chemie International Edition · 2021

Preparation of Bulk‐Phase Nitride Perovskite LaReN3 and Topotactic Reduction to LaNiO2‐Type LaReN2

Simon D. Kloß, Martin L. Weidemann, John Paul Attfield

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Preparation of Bulk‐Phase Nitride Perovskite LaReN3 and Topotactic Reduction to LaNiO2‐Type LaReN2OriginalGraphical Abstract: Angew. Chem. Int. Ed. 41/20210Nitride perovskite becomes polar10Synthesis of LaWN 3 nitride perovskite with polar symmetry95Chemical Pressure Effect on Structural and Physical Properties of 15R-SrVO 2.2 N 0.6 with Anion-Vacancy Order1Interplay of the Jahn-Teller effect and spin-orbit coupling: The case of trigonal vibrations28High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN340Topochemical Synthesis of Ca3CrN3H Involving a Rotational Structural Transformation for Catalytic Ammonia Synthesis31Topochemical Synthesis of Ca3CrN3H Involving a Rotational Structural Transformation for Catalytic Ammonia Synthesis5Neutron diffraction study of nitride perovskite LaReN310Synthesis of perovskite-type LaWN3 by high-pressure solid-state metathesis reaction18Synthesis, Crystal Structures, Mechanical Properties, and Formation Mechanisms of Cubic Tungsten Nitrides16High pressure chemistry1Synthesis of manganese nitride doped with rare-earth elements and their oxygen reduction reaction activity11Accessible chemical space for metal nitride perovskites25The Cuprate Ln2CuO4 (Ln: Rare Earth): Synthesis, Crystallography, and Applications4Can Nitride Perovskites Provide the Same Superior Optoelectronic Properties as Lead Halide Perovskites?32Machine learning guided high-throughput search of non-oxide garnets10Polar Nitride Perovskite LaWN3‐δ with Orthorhombic Structure20Heteroepitaxial Growth, Degenerate State, and Superconductivity of Perovskite-Type LaWN3 Thin Films5Structural and optoelectronic properties of thin film LaWN312Defect rocksalt structures in the La-Na-N system3An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach56Predicting band gaps of ABN 3 perovskites: an account from machine learning and first-principle DFT studies27Spin texture evolution of Rashba splitting under pressure: a case study of inorganic nitride perovskite crystals2When topology meets geometry: topological motifs and uniformity of atomic sublattices in inorganic crystals0Nitrogen-Rich Molybdenum Nitride Synthesized in a Crucible under Air9Improved quantum-mechanical model for evaluating the difficult synthesis of nitride and oxygen perovskites4First-principles study of ferroelectric, dielectric, and piezoelectric properties in the nitride perovskites CeBN3 ( B=Nb , Ta)13A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)7A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)0High-pressure synthesis of Ruddlesden–Popper nitrides14GdWN3 is a nitride perovskite10Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2Dopant-induced modulation of ferroelectricity in perovskite nitride LaWN 33Electronic structures and ferroelectric properties of LaWN 3 ultrathin films2Exploring nitrides: A promising alternative class of narrow bandgap semiconductors4Defect Imide Double Antiperovskites AE 5 As Pn (NH) 2 ( AE =Ca, Sr; Pn =Sb, Bi) as Potential Solar Cell Absorber Materials6Defect Imide Double Antiperovskites AE 5 As Pn (NH) 2 ( AE =Ca, Sr; Pn =Sb, Bi) as Potential Solar Cell Absorber Materials2The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application18High-pressure synthesis of an oxynitride perovskite CeNbO2N with Nb4+ charge state0Fluorine as a Key Element in Solid-State Chemistry of Mixed Anions 3d Transition Metal-Based Materials for Electronic Properties and Energy24High‐Pressure Synthesis of Crystalline Double‐Layer Carbon Nitride Networks Stabilized in Bi 7 C 10 N 18 (N 3(1‐ x ) O 3 x )4Hochdrucksynthese kristalliner doppelschichtiger Kohlenstoffnitrid‐Netzwerke stabilisiert in Bi7C10N18(N3(1‐x)O3x)0First-Principles Simulation of SrReN₃ Nitrogen-Based Perovskite Insights into Structural, Electronic, Thermoelectric, Optical, and Mechanical Properties for Next-Generation Materials12A single-phase epitaxially grown ferroelectric perovskite nitride10Unveiling the Multifunctional Properties of SrWN₃ Nitride Perovskite: A DFT Study on Structural, Electronic, Optical, Thermoelectric, and Thermodynamic Properties for Next-Generation Energy Applications11Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)0Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)1Orthorhombic Nitride Perovskite CeTaN 3‐ δ With Switchable and Robust Ferroelectric Polarization3SrTcN 3 Nitride Perovskite: A First‐Principles Investigation of Electronic, Optical, Thermoelectric, Phonon, Thermodynamic, and Mechanical Properties1Chemically Defined Ln 2 H 3– x N Nitride-Hydrides via High-Pressure Synthesis and Topochemical Hydrogen Intercalation0Ultralow-Barrier Antiferroelectric–Ferroelectric Transition Enabled by Competing Polar Distortion in Two-Dimensional Ruddlesden–Popper Nitride Perovskites2Preparation of Rocksalt‐Type Semiconductor Ca 2 TaN 3 via Hot Isostatic Pressing0Carrier mobility trends in nitride perovskites: First-principles insights and phenomenological models0Extended Anionic Network in Mixed‐Valent Nitridocobaltates(I/II) Ln Co 2 N 2 ( Ln = La, Pr, Nd)0Observation of thermally stable polar metallic state in perovskite nitride CeWN 30

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  1. Graphical Abstract: Angew. Chem. Int. Ed. 41/2021

    Angewandte Chemie International Edition · 2021-09-27

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  2. Nitride perovskite becomes polar

    Science · 2021-12-16

    Xia Hong

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  3. Synthesis of LaWN 3 nitride perovskite with polar symmetry

    Science · 2021-12-16

    Kevin R. Talley, Craig L. Perkins, David R. Diercks, Geoff L. Brennecka, Andriy Zakutayev

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  4. Chemical Pressure Effect on Structural and Physical Properties of 15R-SrVO 2.2 N 0.6 with Anion-Vacancy Order

    Journal of the Physical Society of Japan · 2022-05-26

    Kantaro Murayama, Hiroshi Takatsu, Masayuki Ochi, Morito Namba, Kazuhiko Kuroki, Hiroshi Kageyama

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  5. Interplay of the Jahn-Teller effect and spin-orbit coupling: The case of trigonal vibrations

    Physical review. B./Physical review. B · 2022-05-31

    Sergey V Streltsov, Fedor Temnikov, Kliment I. Kugel, Daniel I. Khomskii

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  6. High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3

    Chemistry of Materials · 2022-08-01

    Rachel Sherbondy, Rebecca W. Smaha, Christopher J. Bartel, Megan E. Holtz, Kevin R. Talley, Ben L. Levy-Wendt, Craig L. Perkins, Serena Eley, Andriy Zakutayev, Geoff L. Brennecka

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  7. Topochemical Synthesis of Ca3CrN3H Involving a Rotational Structural Transformation for Catalytic Ammonia Synthesis

    Angewandte Chemie International Edition · 2022-08-05

    Yu Cao, Maria A. Kirsanova, Masayuki Ochi, Walid Al Maksoud, Tong Zhu, Rohit Kumar Rai, Shenghan Gao, Tatsuya Tsumori, Shintaro Kobayashi, Shogo Kawaguchi, Edy Abou‐Hamad, Kazuhiko Kuroki, Cédric Tassel, Artem M. Abakumov, Yoji Kobayashi, Hiroshi Kageyama

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  8. Topochemical Synthesis of Ca3CrN3H Involving a Rotational Structural Transformation for Catalytic Ammonia Synthesis

    Angewandte Chemie · 2022-08-05

    Yu Cao, Maria A. Kirsanova, Masayuki Ochi, Walid Al Maksoud, Tong Zhu, Rohit Kumar Rai, Shenghan Gao, Tatsuya Tsumori, Shintaro Kobayashi, Shogo Kawaguchi, Edy Abou‐Hamad, Kazuhiko Kuroki, Cédric Tassel, Artem M. Abakumov, Yoji Kobayashi, Hiroshi Kageyama

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  9. Neutron diffraction study of nitride perovskite LaReN3

    Zeitschrift für anorganische und allgemeine Chemie · 2022-08-09

    Simon D. Kloß, C. Ritter, John Paul Attfield

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  10. Synthesis of perovskite-type LaWN3 by high-pressure solid-state metathesis reaction

    Journal of Solid State Chemistry · 2022-08-18

    Satoru Matsuishi, Daiki Iwasaki, Hideo Hosono

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  11. Synthesis, Crystal Structures, Mechanical Properties, and Formation Mechanisms of Cubic Tungsten Nitrides

    Chemistry of Materials · 2022-10-11

    Xuefeng Zhou, Chao Gu, Guozhu Song, Dejiang Ma, Leiming Fang, Chunyin Zhou, Yusheng Zhao, Yongcheng Liang, Shanmin Wang

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  12. High pressure chemistry

    Elsevier eBooks · 2022-10-31

    Ulrich T. Schwarz, Kristina Spektor, Ulrich Häußermann

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  13. Synthesis of manganese nitride doped with rare-earth elements and their oxygen reduction reaction activity

    Journal of Alloys and Compounds · 2022-11-11

    Hayato Sakai, Shigeto Hirai, Masanori Nagao, Nataly Carolina Rosero‐Navarro, AKIRA B. MIURA, Kiyoharu Tadanaga

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  14. Accessible chemical space for metal nitride perovskites

    Chemical Science · 2023-01-01

    Bastien F. Grosso, Daniel W. Davies, Bonan Zhu, Aron Walsh, David O. Scanlon

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  15. The Cuprate Ln2CuO4 (Ln: Rare Earth): Synthesis, Crystallography, and Applications

    IntechOpen eBooks · 2023-01-12

    Basma Marzougui, Amira Marzouki, Youssef Ben Smida, Riadh Marzouki

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  16. Can Nitride Perovskites Provide the Same Superior Optoelectronic Properties as Lead Halide Perovskites?

    ACS Energy Letters · 2023-04-05

    Shining Geng, Zewen Xiao

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  17. Machine learning guided high-throughput search of non-oxide garnets

    npj Computational Materials · 2023-04-17

    Jonathan Schmidt, Hai‐Chen Wang, Georg Schmidt, Miguel A. L. Marques

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  18. Polar Nitride Perovskite LaWN3‐δ with Orthorhombic Structure

    Advanced Science · 2023-05-02

    Xuefeng Zhou, Wenwen Xu, Zhigang Gui, Chao Gu, Jian Chen, Jianyu Xie, Xiaodong Yao, Junfeng Dai, Jinlong Zhu, Liusuo Wu, Er‐Jia Guo, Xiaohui Yu, Leiming Fang, Yusheng Zhao, Li Huang, Shanmin Wang

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  19. Heteroepitaxial Growth, Degenerate State, and Superconductivity of Perovskite-Type LaWN3 Thin Films

    ACS Applied Electronic Materials · 2023-05-03

    Kota Hanzawa, Hidenori Hiramatsu

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  20. Structural and optoelectronic properties of thin film LaWN3

    Physical Review Materials · 2023-08-23

    Rebecca W. Smaha, John S. Mangum, Ian Andreas Leahy, Julian Calder, Matthew P. Hautzinger, Christopher P. Muzzillo, Craig L. Perkins, Kevin R. Talley, Serena Eley, Prashun Gorai, Sage R. Bauers, Andriy Zakutayev

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  21. Defect rocksalt structures in the La-Na-N system

    Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2023-08-27

    Yao Yuan, Simon D. Kloß, John Paul Attfield

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  22. An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach

    International Journal of Hydrogen Energy · 2023-12-05

    Muhammad Usman Ghani, Muhammad Sagir, Muhammad Bilal Tahir, Sami Ullah, Mohammed Ali Assiri

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  23. Predicting band gaps of ABN 3 perovskites: an account from machine learning and first-principle DFT studies

    RSC Advances · 2024-01-01

    Swarup Ghosh, Joydeep Chowdhury

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  24. Spin texture evolution of Rashba splitting under pressure: a case study of inorganic nitride perovskite crystals

    Journal of Materials Chemistry A · 2024-01-01

    Showkat Hamid Mir, Sudip Chakraborty

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  25. When topology meets geometry: topological motifs and uniformity of atomic sublattices in inorganic crystals

    CrystEngComm · 2024-01-01

    Inna V. Medrish, Vladislav A. Blatov

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  26. Nitrogen-Rich Molybdenum Nitride Synthesized in a Crucible under Air

    Inorganic Chemistry · 2024-03-05

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  27. Improved quantum-mechanical model for evaluating the difficult synthesis of nitride and oxygen perovskites

    Solid State Communications · 2024-03-11

    Mula Na, Yingdi Liu, Jinhua Li, Xuegang Zhu, Qingming Li, Guangyu Wen, Haibin Wu, Denghui Ji

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  28. First-principles study of ferroelectric, dielectric, and piezoelectric properties in the nitride perovskites CeBN3 ( B=Nb , Ta)

    Physical review. B./Physical review. B · 2024-03-14

    Xian Zi, Zun‐Yi Deng, Lixiang Rao, Yongheng Li, Gang Tang, Jiawang Hong

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  29. A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)

    Angewandte Chemie International Edition · 2024-04-23

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  30. A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)

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  31. High-pressure synthesis of Ruddlesden–Popper nitrides

    Nature Chemistry · 2024-06-25

    Martin L. Weidemann, Dominik Werhahn, C. Mayer, Sebastian Kläger, C. Ritter, Pascal Manuel, John Paul Attfield, Simon D. Kloß

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  32. GdWN3 is a nitride perovskite

    Applied Physics Letters · 2024-09-09

    Rebecca W. Smaha, John S. Mangum, Neha Yadav, Christopher L. Rom, Brian M. Wieliczka, Baptiste Julien, Andrew C. Treglia, Craig L. Perkins, Prashun Gorai, Sage R. Bauers, Andriy Zakutayev

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  33. Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment

    Science and Technology of Advanced Materials · 2024-11-04

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  34. Dopant-induced modulation of ferroelectricity in perovskite nitride LaWN 3

    Physical Review Materials · 2024-12-16

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  35. Electronic structures and ferroelectric properties of LaWN 3 ultrathin films

    Physical Chemistry Chemical Physics · 2025-01-01

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  36. Exploring nitrides: A promising alternative class of narrow bandgap semiconductors

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  37. Defect Imide Double Antiperovskites AE 5 As Pn (NH) 2 ( AE =Ca, Sr; Pn =Sb, Bi) as Potential Solar Cell Absorber Materials

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  38. Defect Imide Double Antiperovskites AE 5 As Pn (NH) 2 ( AE =Ca, Sr; Pn =Sb, Bi) as Potential Solar Cell Absorber Materials

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  39. The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application

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  40. High-pressure synthesis of an oxynitride perovskite CeNbO2N with Nb4+ charge state

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  41. Fluorine as a Key Element in Solid-State Chemistry of Mixed Anions 3d Transition Metal-Based Materials for Electronic Properties and Energy

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  42. High‐Pressure Synthesis of Crystalline Double‐Layer Carbon Nitride Networks Stabilized in Bi 7 C 10 N 18 (N 3(1‐ x ) O 3 x )

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  43. Hochdrucksynthese kristalliner doppelschichtiger Kohlenstoffnitrid‐Netzwerke stabilisiert in Bi7C10N18(N3(1‐x)O3x)

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  44. First-Principles Simulation of SrReN₃ Nitrogen-Based Perovskite Insights into Structural, Electronic, Thermoelectric, Optical, and Mechanical Properties for Next-Generation Materials

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  45. A single-phase epitaxially grown ferroelectric perovskite nitride

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  46. Unveiling the Multifunctional Properties of SrWN₃ Nitride Perovskite: A DFT Study on Structural, Electronic, Optical, Thermoelectric, and Thermodynamic Properties for Next-Generation Energy Applications

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  47. Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)

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  48. Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)

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  49. Orthorhombic Nitride Perovskite CeTaN 3‐ δ With Switchable and Robust Ferroelectric Polarization

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