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RESEARCH PAPER · Chemistry of Materials · 2018

Structural Diversity from Anion Order in Heteroanionic Materials

Nenian Charles, Richard J. Saballos, James M. Rondinelli

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Structural Diversity from Anion Order in Heteroanionic MaterialsOriginalStructural Change in SrSiO3 Induced by Introduction of Nitrogen5Fluorinated hexagonal 4H SrMnO 3 : a locally disordered manganite17Heteroanionic Materials by Design: Progress Toward Targeted Properties236Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order16Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition19Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer30Na 2 Fe 2 OS 2 , a new earth abundant oxysulphide cathode material for Na-ion batteries22Anion Ordered and Ferroelectric Ruddlesden–Popper Oxynitride Ca3Nb2N2O5 for Visible-Light-Active Photocatalysis28Toward Establishing Electronic and Phononic Signatures of Reversible Lattice Oxygen Oxidation in Lithium Transition Metal Oxides For Li-Ion Batteries24Anion order in oxysulfide perovskites: origins and implications56Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena6Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O 2 N oxynitrides6First-Principles Hydrothermal Synthesis Design to Optimize Conditions and Increase the Yield of Quaternary Heteroanionic Oxychalcogenides28SrAlB3O6F2: A Fluoroaluminoborate with [Al2B6O14F4] Units and Large Birefringence22In Situ Mechanistic Studies of Two Divergent Synthesis Routes Forming the Heteroanionic BiOCuSe27Tetrafluoroborate-Monofluorophosphate (NH4)3[PO3F][BF4]: First Member of Oxyfluoride with B–F and P–F Bonds16Exploring novel functional properties arose from anion order in mixed anion compounds1Symmetry and the Role of the Anion Sublattice in Aurivillius Oxyfluoride Bi2TiO4F218Engineering of Ferroic Orders in Thin Films by Anionic Substitution17Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts7A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif18Predicting Lithium Iron Oxysulfides for Battery Cathodes13Designing new polar materials1Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl212Synthesis and structural characterization of a novel perovskite oxyfluoride BaY0.5Zr0.5O2.5F0.51[Ba2F2][Ge2O3S2]: An Unprecedented Heteroanionic Infrared Nonlinear Optical Material Containing Three Typical Anions47Anion-polarisation-directed short-range-order in antiperovskite Li 2 FeSO15Fluorination-Induced Asymmetry in Vacancy-Ordered Brownmillerite: Route to Multiferroic Behavior4K2(H2O)WO3F2: A new nonlinear optical material with remarkable second-harmonic generation response and enhanced laser damage threshold9Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr2FeO3+xF1–x (x = 0.08, 0.2) with a Layered Perovskite Network8Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra2Heteroanionic LaBrVIO4 (VI = Mo, W): Excellence in Both Nonlinear Optical Properties and Photoluminescent Properties11Structural modeling of oxygen-fluorine ordering in transition metal inorganic oxyfluorides0Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Exploring the heteroanionic 2D materials RhSeCl and RhTeCl as promising semiconductor materials4Synthesis and symmetry of perovskite oxynitride CaW(O,N) 31Unraveling the potential of heteroanionic titanium oxycarbide photocatalysts for detoxifying SARS-Cov-2 antigen rapid test kit reagent solution in water sources3Peierls-like distortion drives anion ordering in rutile TiOF0Informatics-Based Learning of Oxygen Vacancy Ordering Principles in Oxygen-Deficient Perovskites9Correlated Anion Disorder in Heteroanionic Cubic TiOF 28Efficient degradation of methylene blue and ciprofloxacin compounds using heteroanionic titanium oxycarbide photocatalyst and its correlation with their dielectric properties13Ae3[TO3][SnOQ3] (Ae = Sr, Ba; T = Si, Ge; Q = S, Se) and Ba3[CO3][MQ4] (M = Ge, Sn; Q = S, Se): Design and Syntheses of a Series of Heteroanionic Antiperovskite-Type Oxychalcogenides29Influence of anion ordering on defect diffusion anisotropy in layered perovskite Sr 2 TaO 3 N: implications for oxynitride stability2Tuning the band gap and structure from wide gap SrBi 3 O 4 Cl 3 to narrow gap Bi 4 O 4 SeCl 2 by aliovalent anion substitution2Wide-ranging predictions of new stable compounds powered by recommendation engines12Heteroanionic synthesis of lanthanum/neodymium-based titanium oxycarbide: a novel approach with multiple objectives for clean energy and pollutant-free environment4Heteroanionic lanthanum titanium oxycarbide photocatalyst: A prospective candidate for H2O2 production and enhanced methylene blue dye degradation from different water sources0Solid-State Synthesis Enables Enhanced Crystallinity and Tunable Optical Properties in Lanthanum Oxytelluride2New layered quaternary Zintl pnictide oxides Ba2Zn2Pn2O (Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties3Observation of a Polar Compound with Halide Ordering in the Compositional Series (CH 3 NH 3 ) 2 Te(Br x Cl 1– x ) 60Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10A Mild Iodide–Triiodide Redox Pathway for Alkali-Metal and Ammonium Ion Intercalation into Layered Tungsten Oxychloride (WO2Cl2)0

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  1. Structural Change in SrSiO3 Induced by Introduction of Nitrogen

    Chemistry Letters · 2018-08-21

    Makoto Kobayashi, Jihae Kim, Hironori Sato, Takuya Yasunaga, Hideki Kato, Kotaro Fujii, Masahiro Shiraiwa, Masatomo Yashima, Masato Kakihana

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  2. Fluorinated hexagonal 4H SrMnO 3 : a locally disordered manganite

    Journal of Materials Chemistry C · 2019-01-01

    Payel Aich, Carlo Meneghini, Luca Tortora, V. Siruguri, Som Datta Kaushik, Desheng Fu, Sugata Ray

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  3. 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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  4. Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

    Inorganic Chemistry · 2019-09-17

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

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  5. Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides

    Science China Materials · 2019-10-24

    Junben Huang, Siru Guo, Zhizhong Zhang, Zhihua Yang, Shilie Pan

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  6. Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition

    Physical Review Letters · 2019-12-03

    Nathan J. Szymanski, Lauren N. Walters, Danilo Puggioni, James M. Rondinelli

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  7. Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer

    Chemical Communications · 2020-01-01

    Minqiang Gai, Ying Wang, Tinghao Tong, Liying Wang, Zhihua Yang, Xin Hua Zhou, Shilie Pan

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  8. Na 2 Fe 2 OS 2 , a new earth abundant oxysulphide cathode material for Na-ion batteries

    Journal of Materials Chemistry A · 2020-01-01

    Jacinthe Gamon, Arnaud J. Perez, Leanne A. H. Jones, Marco Zanella, Matthew J. Rosseinsky, Rhun E. Morris, Chiu Chung Tang, Tim D. Veal, Laurence J. Hardwick, Matthew Stephen Dyer, John B. Claridge, Matthew J. Rosseinsky

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  9. Anion Ordered and Ferroelectric Ruddlesden–Popper Oxynitride Ca3Nb2N2O5 for Visible-Light-Active Photocatalysis

    Chemistry of Materials · 2020-03-05

    Gaoyang Gou, Min Zhao, Jing Shi, Jaye K. Harada, James M. Rondinelli

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  10. Toward Establishing Electronic and Phononic Signatures of Reversible Lattice Oxygen Oxidation in Lithium Transition Metal Oxides For Li-Ion Batteries

    Chemistry of Materials · 2020-05-26

    Nenian Charles, Yang Yu, Livia Giordano, Roland Jung, Filippo Maglia, Yang Shao‐Horn

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  11. Anion order in oxysulfide perovskites: origins and implications

    npj Computational Materials · 2020-06-02

    Ghanshyam Pilania, Ayana Ghosh, Steven Hartman, Rohan Mishra, Christopher R. Stanek, Blas Pedro Uberuaga

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  12. Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena

    Physical review. B./Physical review. B · 2020-12-17

    Andrés Camilo Garcia-Castro, Philippe Ghosez, Éric Bousquet, Aldo Humberto Romero

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  13. Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O 2 N oxynitrides

    Physical Chemistry Chemical Physics · 2021-01-01

    J. S. Gelves-Badillo, Aldo Humberto Romero, Andrés Camilo Garcia-Castro

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  14. 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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  15. SrAlB3O6F2: A Fluoroaluminoborate with [Al2B6O14F4] Units and Large Birefringence

    Inorganic Chemistry · 2021-06-24

    Shuo Bai, Xiaodong Zhang, Bingbing Zhang, Ling Li, Ying Wang

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  16. 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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  17. Tetrafluoroborate-Monofluorophosphate (NH4)3[PO3F][BF4]: First Member of Oxyfluoride with B–F and P–F Bonds

    ACS Organic & Inorganic Au · 2021-08-04

    Haotian Qiu, Wenbing Cai, Zhihua Yang, Yanli Liu, Miriding Mutailipu, Shilie Pan

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  18. Exploring novel functional properties arose from anion order in mixed anion compounds

    Journal of the Ceramic Society of Japan · 2021-08-31

    Kengo Oka

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  19. Symmetry and the Role of the Anion Sublattice in Aurivillius Oxyfluoride Bi2TiO4F2

    Inorganic Chemistry · 2021-09-01

    A. T. Giddings, Euan A. S. Scott, Martin Christopher. Stennett, David C. Apperley, Colin Greaves, Neil Christian Hyatt, Emma E. McCabe

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  20. Engineering of Ferroic Orders in Thin Films by Anionic Substitution

    Advanced Functional Materials · 2021-10-07

    Andrés Camilo Garcia-Castro, Yanjun Ma, Zachary Romestan, Éric Bousquet, Cheng Cen, Aldo Humberto Romero

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  21. Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts

    Physical Review Materials · 2021-10-11

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

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  22. A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

    Inorganic Chemistry · 2021-10-28

    Hong‐Xin Tang, Ruibiao Fu, Zuju Ma, Xintao Wu

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  23. Predicting Lithium Iron Oxysulfides for Battery Cathodes

    ACS Applied Energy Materials · 2022-01-12

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  24. Designing new polar materials

    Elsevier eBooks · 2022-01-28

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  25. Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2

    Journal of Solid State Chemistry · 2022-05-19

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  26. Synthesis and structural characterization of a novel perovskite oxyfluoride BaY0.5Zr0.5O2.5F0.5

    Ceramics International · 2022-07-08

    Yin Zhang, Yuchen Yang, Xiao Hou, Feihai Yu, Qisheng Feng, Baohua Duan, Xionggang Lu, Rongbin Li, Guangyao Chen, Chonghe Li

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  27. [Ba2F2][Ge2O3S2]: An Unprecedented Heteroanionic Infrared Nonlinear Optical Material Containing Three Typical Anions

    ACS Materials Letters · 2022-07-25

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  28. Anion-polarisation-directed short-range-order in antiperovskite Li 2 FeSO

    Journal of Materials Chemistry A · 2023-01-01

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  29. Fluorination-Induced Asymmetry in Vacancy-Ordered Brownmillerite: Route to Multiferroic Behavior

    Chemistry of Materials · 2023-02-03

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  30. K2(H2O)WO3F2: A new nonlinear optical material with remarkable second-harmonic generation response and enhanced laser damage threshold

    Journal of Alloys and Compounds · 2023-02-14

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  31. Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr2FeO3+xF1–x (x = 0.08, 0.2) with a Layered Perovskite Network

    Inorganic Chemistry · 2023-06-29

    Jacinthe Gamon, Jean‐Marc Bassat, Antoine Villesuzanne, Mathieu Duttine, Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann, Fouad Alassani, François Weill, Étienne Durand, Alain Demourgues

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  32. Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra

    Inorganic Chemistry · 2023-08-08

    Huanhuan Cheng, Fuming Li, Juanjuan Lu, Xueling Hou

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  33. Heteroanionic LaBrVIO4 (VI = Mo, W): Excellence in Both Nonlinear Optical Properties and Photoluminescent Properties

    Chemistry of Materials · 2023-08-14

    Zixian Jiao, Osvaldo Medina Mireles, Kevin Ensz, Fei Wang, Mingli Liang, P. Shiv Halasyamani, Bingbing Zhang, D. Paul Rillema, Jian Wang

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  34. Structural modeling of oxygen-fluorine ordering in transition metal inorganic oxyfluorides

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  35. Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics

    Materials Chemistry Frontiers · 2024-01-01

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  36. Exploring the heteroanionic 2D materials RhSeCl and RhTeCl as promising semiconductor materials

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  37. Synthesis and symmetry of perovskite oxynitride CaW(O,N) 3

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  38. Unraveling the potential of heteroanionic titanium oxycarbide photocatalysts for detoxifying SARS-Cov-2 antigen rapid test kit reagent solution in water sources

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  39. Peierls-like distortion drives anion ordering in rutile TiOF

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  40. Informatics-Based Learning of Oxygen Vacancy Ordering Principles in Oxygen-Deficient Perovskites

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  41. Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

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  42. Efficient degradation of methylene blue and ciprofloxacin compounds using heteroanionic titanium oxycarbide photocatalyst and its correlation with their dielectric properties

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  43. Ae3[TO3][SnOQ3] (Ae = Sr, Ba; T = Si, Ge; Q = S, Se) and Ba3[CO3][MQ4] (M = Ge, Sn; Q = S, Se): Design and Syntheses of a Series of Heteroanionic Antiperovskite-Type Oxychalcogenides

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  44. Influence of anion ordering on defect diffusion anisotropy in layered perovskite Sr 2 TaO 3 N: implications for oxynitride stability

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  45. Tuning the band gap and structure from wide gap SrBi 3 O 4 Cl 3 to narrow gap Bi 4 O 4 SeCl 2 by aliovalent anion substitution

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  48. Heteroanionic lanthanum titanium oxycarbide photocatalyst: A prospective candidate for H2O2 production and enhanced methylene blue dye degradation from different water sources

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  49. Solid-State Synthesis Enables Enhanced Crystallinity and Tunable Optical Properties in Lanthanum Oxytelluride

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