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RESEARCH PAPER · Crystal Growth & Design · 2013

Principles and Applications of Anion Order in Solid Oxynitrides

John Paul Attfield

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Principles and Applications of Anion Order in Solid OxynitridesOriginalThermally Robust Anion-Chain Order in Oxynitride Perovskites73Synthesis, anion order and magnetic properties of RVO3−xNx perovskites (R = La, Pr, Nd; 0 ≤ x ≤ 1)33Equation of state for Eu-doped SrSi2O2N29Structure, Superconductivity, and Magnetism of Ce(O,F)BiS 2 Single Crystals34Intercalation Route to Complex Perovskites AM 0.2 Ta 0.8 O 2.8 N 0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study24Metal oxynitrides as emerging materials with photocatalytic and electronic properties174Processing of dielectric oxynitride perovskites for powders, ceramics, compacts and thin films51Partial nitrogen loss in SrTaO2N and LaTiO2N oxynitride perovskites46Observation of Anion Order in Pb2Ti4O9F211Nitride tuning of lanthanide chromites11Structural and electronic structures of alkaline-earth transition metal oxynitride perovskites4Topochemical Nitridation with Anion Vacancy-Assisted N 3– /O 2– Exchange52Ferroelectric Response Induced in cis-Type Anion Ordered SrTaO2N Oxynitride Perovskite71Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System4High‐Pressure Synthesis of Manganese Oxyhydride with Partial Anion Order40High‐Pressure Synthesis of Manganese Oxyhydride with Partial Anion Order14Non‐precious Metal Oxide and Metal‐free Catalysts for Energy Storage and Conversion2Anion Ordering in CaTaO 2 N: Structural Impact on the Photocatalytic Activity. Insights from First-Principles62Crystal-structure and electron-density analyses of the perovskite-type oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder diffraction10Surface structure and anion order of the oxynitride LaTiO 2 N40The structure, anion order, and Ce 3+ luminescence of Y 4 Al 2 O 9 –Y 4 Si 2 O 7 N 2 solid solutions9Structural Evolution and Atom Clustering in β-SiAlON: β-Si6– z Al z O z N8– z30Strain Engineering for Anion Arrangement in Perovskite Oxynitrides44Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation46Five-Fold Ordering in High-Pressure Perovskites RMn3O6 (R = Gd–Tm and Y)36The impact of anion ordering on octahedra distortion and phase transitions in SrTaO2N and BaTaO2N12Synthesis of a polar ordered oxynitride perovskite15Crystal structure and optical property of complex perovskite oxynitrides ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb 0.8 O 2.6 N 0.4 (A = Sr, Ba)9New Insights into the Dynamics That Control the Activity of Ceria–Zirconia Solid Solutions in Thermochemical Water Splitting Cycles31Synthetic approaches in oxynitride chemistry61MgTaO2N Photocatalysts: Perovskite versus Ilmenite Structure. A Theoretical Investigation20Dimensional crossover of correlated anion disorder in oxynitride perovskites15Epitaxial strain dependence of band gaps in perovskite oxynitrides compared to perovskite oxides20Anion Order and Spontaneous Polarization in LaTiO2N Oxynitride Thin Films41Down-Conversion Nitride Materials for Solid State Lighting: Recent Advances and Perspectives794High pressure synthesis, crystal growth and magnetic properties of TiOF3Property Engineering in Perovskites via Modification of Anion Chemistry51Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: Sr2ScO3Cl, Sr3Sc2O5Cl2, and Ba3Sc2O5Cl212Structural Diversity from Anion Order in Heteroanionic Materials55Epitaxial strain dependence of band gaps in perovskite oxynitrides compared to perovskite oxides19Ammonothermal Synthesis of EAMO2N (EA = Sr, Ba; M = Nb, Ta) Perovskites and 14N Solid‐State NMR Spectroscopic Investigations of AM(O,N)3 (A = Ca, Sr, Ba, La)22Band-gap engineering in AB(O x S 1−x ) 3 perovskite oxysulfides: a route to strongly polar materials for photocatalytic water splitting69First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO 2 N24Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels15Heteroanionic Materials by Design: Progress Toward Targeted Properties237Optimized band gap and fast interlayer charge transfer in two-dimensional perovskite oxynitride Ba2NbO3N and Sr2NbO3/Ba2NbO3N bonded heterostructure visible-light photocatalysts for overall water splitting31Composition-driven anionic disorder-order transformations triggered single-Eu2+-converted high-color-rendering white-light phosphors50Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order16Unlocking the Potential of Disordered Rocksalts for Aqueous Zinc‐Ion Batteries235Preparation and thermal stability of oxynitride perovskite solid solution Sr1-xLaxTa1-xTixO2N5Ferroelectric BaTaO2N Crystals Grown in a BaCN2 Flux39Anion order in perovskite oxynitrides AMO 2 N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation19Flux Growth of Tungsten Oxychloride Li 23 CuW 10 O 40 Cl 50Polar nano-region structure in the oxynitride perovskite LaTiO 2 N11Nitride tuning of transition metal perovskites47Band Gap Adjustment in Perovskite-type Eu1−xCaxTiO3via Ammonolysis12Microscopic Insights into the Reconstructive Phase Transition of KNaNbOF5 with 19F NMR Spectroscopy8Surface Orientation and Structure of LaTiO 2 N Nanoparticles11Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications20Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic Properties Using Multiple Anions20Mixed‐Anion Compounds: An Unexplored Playground for ALD Fabrication21Advances in engineering perovskite oxides for photochemical and photoelectrochemical water splitting47In Situ Mechanistic Studies of Two Divergent Synthesis Routes Forming the Heteroanionic BiOCuSe27Symmetry and the Role of the Anion Sublattice in Aurivillius Oxyfluoride Bi2TiO4F218Influence of Cation Size on the Local Atomic Structure and Electronic Properties of Ta Perovskite Oxynitrides15Electron localization induced by intrinsic anion disorder in a transition metal oxynitride19Anionic ordering in Pb 2 Ti 4 O 9 F 2 revisited by nuclear magnetic resonance and density functional theory3Designing new polar materials1Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials14Anion-polarisation-directed short-range-order in antiperovskite Li 2 FeSO16Conversion of La 2 Ti 2 O 7 to LaTiO 2 N via ammonolysis: a first-principles investigation14Perovskites in photoelectrochemical water splitting0Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba6Co6U0·91S13·5O0.5 and Ba5·47K0·53Zn6US13·5O0.55Towards the design of oxychalcogenide materials as candidates for solar water- splitting photocatalysis0High-Temperature Synthesis of Ferromagnetic Eu3Ta3(O,N)9 with a Triple Perovskite Structure3Perovskite BaTaO 2 N: From Materials Synthesis to Solar Water Splitting44Toward Understanding the Relationship between the Surface Structure and Properties of SrNbO2N Photocatalyst2Structural modeling of oxygen-fluorine ordering in transition metal inorganic oxyfluorides0Evaluation of naked-eye sensing and anion binding studies in meso -fluorescein substituted one-walled calix[4]pyrrole (C4P)8Characterizations of structural, optical, and dielectric properties of oxynitride perovskites ACa0.2M0.8O2.6N0.4 (A= Sr, Ba; M = Nb, Ta)4Sequence of Structural and Magnetic Phase Transitions in (NO)Mn6(NO3)131Investigation of O/N Ordering in Perovskite-Type Oxynitrides La1−xYxTa(O,N)3 on Long Range and Short Scale5Correlated Anion Disorder in Heteroanionic Cubic TiOF 28Accelerating the identification of stable configurations in mixed-anion perovskite materials0Advances in oxychalcogenide materials for hydrogen evolution photocatalysis in aqueous media9Mechanistic elucidation of Ta 3 N 5 /LaTiO 2 N heterojunction formation for improving photocatalytic activity2Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering1Elucidation of the Ta(O,N)6 Octahedral Arrangement in Flux-Grown BaTaO2N Photocatalysts by Experimental and Computational Structural Modeling0Theoretical Understanding of LaTaON2 Decorated With Metal Cocatalysts for Photocatalytic Hydrogen Evolution Reaction4Unravelling the role of anion ordering and surface termination in LaNbON 2 for photocatalytic water splitting: a first-principles study0Alkali Manganese Oxynitridophosphates A1.1Mn2.9P3O8N2 (A = Li, Na): Direct Synthesis, Crystal Chemistry, and Ion-Transport Limitations0

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  1. Thermally Robust Anion-Chain Order in Oxynitride Perovskites

    Chemistry of Materials · 2013-12-09

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  2. Synthesis, anion order and magnetic properties of RVO3−xNx perovskites (R = La, Pr, Nd; 0 ≤ x ≤ 1)

    Journal of Materials Chemistry C · 2014-01-01

    Judith Oró‐Solé, Lucy Clark, Nitesh Kumar, William Bonin, Athinarayanan Sundaresan, John Paul Attfield, C. N. R. Rao, Amparo Fuertes

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  3. Equation of state for Eu-doped SrSi2O2N2

    The Journal of Chemical Physics · 2014-07-07

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  4. Structure, Superconductivity, and Magnetism of Ce(O,F)BiS 2 Single Crystals

    Crystal Growth & Design · 2014-11-20

    AKIRA B. MIURA, Masanori Nagao, Takahiro Takei, Satoshi Watauchi, Yoshikazu Mizuguchi, Yoshihiko Takano, Isao Tanaka, Nobuhiro Kumada

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  5. Intercalation Route to Complex Perovskites AM 0.2 Ta 0.8 O 2.8 N 0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

    Crystal Growth & Design · 2014-12-03

    Young‐Il Kim, Younkee Paik, Maxim Avdeev

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  6. Metal oxynitrides as emerging materials with photocatalytic and electronic properties

    Materials Horizons · 2015-01-01

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  7. Processing of dielectric oxynitride perovskites for powders, ceramics, compacts and thin films

    Dalton Transactions · 2015-01-01

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  8. Partial nitrogen loss in SrTaO2N and LaTiO2N oxynitride perovskites

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    Daixi Chen, Daiki Habu, Yuji Masubuchi, Shuki Torii, Takashi Kamiyama, Shinichi Kikkawa

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  9. Observation of Anion Order in Pb2Ti4O9F2

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  10. Nitride tuning of lanthanide chromites

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    Ashley P. Black, Hannah E. Johnston, Judith Oró‐Solé, Bernat Bozzo, C. Ritter, Carlos Frontera, John Paul Attfield, Amparo Fuertes

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  11. Structural and electronic structures of alkaline-earth transition metal oxynitride perovskites

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  12. Topochemical Nitridation with Anion Vacancy-Assisted N 3– /O 2– Exchange

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    Riho Mikita, Tomoko Aharen, Takafumi Yamamoto, Fumitaka Takeiri, Ya Nan Tang, Wataru Yoshimune, Koji Fujita, Suguru Yoshida, Katsuhisa Tanaka, Dmitry Batuk, Artem M. Abakumov, Craig M. Brown, Yoji Kobayashi, Hiroshi Kageyama

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  13. Ferroelectric Response Induced in cis-Type Anion Ordered SrTaO2N Oxynitride Perovskite

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  14. Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System

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    William R. Woerner, Guang‐Rui Qian, Артем Ромаевич Оганов, Peter W. Stephens, H. A. Naveen Dharmagunawardhane, Alexandra Sinclair, John B. Parise

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  15. High‐Pressure Synthesis of Manganese Oxyhydride with Partial Anion Order

    Angewandte Chemie International Edition · 2016-06-29

    Cédric Tassel, Yoshinori Goto, Daichi Watabe, Ya Nan Tang, Honcheng Lu, Yoshinori Kuno, Fumitaka Takeiri, Takafumi Yamamoto, Craig M. Brown, James Hester, Yoji Kobayashi, Hiroshi Kageyama

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  16. High‐Pressure Synthesis of Manganese Oxyhydride with Partial Anion Order

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  17. Non‐precious Metal Oxide and Metal‐free Catalysts for Energy Storage and Conversion

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  18. Anion Ordering in CaTaO 2 N: Structural Impact on the Photocatalytic Activity. Insights from First-Principles

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  19. Crystal-structure and electron-density analyses of the perovskite-type oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder diffraction

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  20. Surface structure and anion order of the oxynitride LaTiO 2 N

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  21. The structure, anion order, and Ce 3+ luminescence of Y 4 Al 2 O 9 –Y 4 Si 2 O 7 N 2 solid solutions

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  22. Structural Evolution and Atom Clustering in β-SiAlON: β-Si6– z Al z O z N8– z

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  23. Strain Engineering for Anion Arrangement in Perovskite Oxynitrides

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  24. Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation

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  25. Five-Fold Ordering in High-Pressure Perovskites RMn3O6 (R = Gd–Tm and Y)

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  26. The impact of anion ordering on octahedra distortion and phase transitions in SrTaO2N and BaTaO2N

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  27. Synthesis of a polar ordered oxynitride perovskite

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  28. Crystal structure and optical property of complex perovskite oxynitrides ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb 0.8 O 2.6 N 0.4 (A = Sr, Ba)

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  29. New Insights into the Dynamics That Control the Activity of Ceria–Zirconia Solid Solutions in Thermochemical Water Splitting Cycles

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  30. Synthetic approaches in oxynitride chemistry

    Progress in Solid State Chemistry · 2017-11-03

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  31. MgTaO2N Photocatalysts: Perovskite versus Ilmenite Structure. A Theoretical Investigation

    The Journal of Physical Chemistry C · 2017-11-29

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  32. Dimensional crossover of correlated anion disorder in oxynitride perovskites

    Chemical Communications · 2018-01-01

    Hannah E. Johnston, Ashley P. Black, Paula Kayser, Judith Oró‐Solé, David A. Keen, Amparo Fuertes, John Paul Attfield

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  33. Epitaxial strain dependence of band gaps in perovskite oxynitrides compared to perovskite oxides

    BORIS (University Library Bern) · 2018-01-01

    Nathalie Vonrüti, Ulrich Aschauer

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  34. Anion Order and Spontaneous Polarization in LaTiO2N Oxynitride Thin Films

    Physical Review Letters · 2018-01-25

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  35. Down-Conversion Nitride Materials for Solid State Lighting: Recent Advances and Perspectives

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  36. High pressure synthesis, crystal growth and magnetic properties of TiOF

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  37. Property Engineering in Perovskites via Modification of Anion Chemistry

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  38. Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: Sr2ScO3Cl, Sr3Sc2O5Cl2, and Ba3Sc2O5Cl2

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  39. Structural Diversity from Anion Order in Heteroanionic Materials

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  40. Epitaxial strain dependence of band gaps in perovskite oxynitrides compared to perovskite oxides

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  41. Ammonothermal Synthesis of EAMO2N (EA = Sr, Ba; M = Nb, Ta) Perovskites and 14N Solid‐State NMR Spectroscopic Investigations of AM(O,N)3 (A = Ca, Sr, Ba, La)

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  42. Band-gap engineering in AB(O x S 1−x ) 3 perovskite oxysulfides: a route to strongly polar materials for photocatalytic water splitting

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  43. First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO 2 N

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  44. Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

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  45. Heteroanionic Materials by Design: Progress Toward Targeted Properties

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  46. Optimized band gap and fast interlayer charge transfer in two-dimensional perovskite oxynitride Ba2NbO3N and Sr2NbO3/Ba2NbO3N bonded heterostructure visible-light photocatalysts for overall water splitting

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  47. Composition-driven anionic disorder-order transformations triggered single-Eu2+-converted high-color-rendering white-light phosphors

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

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  49. Unlocking the Potential of Disordered Rocksalts for Aqueous Zinc‐Ion Batteries

    Advanced Materials · 2019-09-19

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  50. Preparation and thermal stability of oxynitride perovskite solid solution Sr1-xLaxTa1-xTixO2N

    Journal of the European Ceramic Society · 2019-10-08

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