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RESEARCH PAPER · Acta Crystallographica Section B Structural Science · 2010

Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3NH3SnBr3

Ian Peter Swainson, Lisheng Chi, Jae‐Hyuk Her, L. M. D. Cranswick, Peter W. Stephens, Björn Winkler, Daniel J. Wilson, Victor Milman

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Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3NH3SnBr3OriginalMetal–organic complex ferroelectrics329Characterising Lone‐Pair Activity of Lead(II) by 207Pb Solid‐State NMR Spectroscopy: Coordination Polymers of [N(CN)2]− and [Au(CN)2]− with Terpyridine Ancillary Ligands55Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications2534Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties5416Room-temperature ABX3-typed molecular ferroelectric: [C5H9–NH3][CdCl3]121Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog1030Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation229A symmetry-mode description of rigid-body rotations in crystalline solids: a case study of Mg(H2O)6RbBr313Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites302Phase transitions and dielectric properties of a hexagonal ABX 3 perovskite-type organic–inorganic hybrid compound: [C 3 H 4 NS][CdBr 3 ]66Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering49The expanding world of hybrid perovskites: materials properties and emerging applications188CH 3 NH 3 Sn x Pb 1– x Br 3 Hybrid Perovskite Solid Solution: Synthesis, Structure, and Optical Properties58Properties and solar cell applications of Pb-free perovskite films formed by vapor deposition169Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH3NH3PbI3 and HC(NH2)2PbI3122Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design2907Giant photostriction in organic–inorganic lead halide perovskites224Intriguing Optoelectronic Properties of Metal Halide Perovskites2020Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3334Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects53Chlorine Incorporation in the CH3NH3PbI3 Perovskite: Small Concentration, Big Effect47Wide band-gap tuning in Sn-based hybrid perovskites through cation replacement: the FA 1−x MA x SnBr 3 mixed system88Atomistic modelling – impact and opportunities in thin-film photovoltaic solar cell technologies6Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites173Building bridges between halide perovskite nanocrystals and thin-film solar cells47Investigation of Methylammonium Tin Strontium Bromide Perovskite Systems3Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed CH3NH3PbxSn1–xBr3 Single Crystals136Observation of Unusual Optical Band Structure of CH3NH3PbI3 Perovskite Single Crystal38One‐Dimensional ABX3‐Type Fluorescent Crystal: CH3NH3ZnI35Static and Dynamic Structures of Perovskite Halides ABX3 (B = Pb, Sn) and Their Characteristic Semiconducting Properties by a Hückel Analytical Calculation19Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr333The role of excitons in 3D and 2D lead halide perovskites130Role of Methylammonium Rotation in Hybrid Halide MAPbX3 (X = I, Br, and Cl) Perovskites by a Density Functional Theory Approach: Optical and Electronic Properties40Mechanosynthesis, Optical, and Morphological Properties of MA, FA, Cs‐SnX3 (X = I, Br) and Phase‐Pure Mixed‐Halide MASnIxBr3–x Perovskites41Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide49Band Gap Engineering in MASnBr3 and CsSnBr3 Perovskites: Mechanistic Insights through the Application of Pressure98Perovskites – Revisiting the Venerable ABX 3 Family with Organic Flexibility and New Applications4The underappreciated lone pair in halide perovskites underpins their unusual properties191Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation37Phase Evolution in Methylammonium Tin Halide Perovskites with Variable Temperature Solid-State 119Sn NMR Spectroscopy39Hybrid Halide Perovskites1Efficient Lone-Pair-Driven Luminescence: Structure–Property Relationships in Emissive 5s2 Metal Halides416Methylphosphonium Tin Bromide: A 3D Perovskite Molecular Ferroelectric Semiconductor116Structural evolution, optical gap and thermoelectric properties of CH 3 NH 3 SnBr 3 hybrid perovskite, prepared by mechanochemistry21Ferroelectrochemistry49Cation Dynamics in Hybrid Halide Perovskites40Stereochemical expression of ns2 electron pairs in metal halide perovskites146Dicyanamide-perovskites at the edge of dense hybrid organic–inorganic materials21Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites12The structural complexity of perovskites14Impact of Structural Deformations on the Performance of Li-Ion Insertion Hosts14Understanding Electron–Phonon Interactions in 3D Lead Halide Perovskites from the Stereochemical Expression of 6s 2 Lone Pairs116Three-dimensional narrow-bandgap perovskite semiconductor ferroelectric methylphosphonium tin triiodide for potential photovoltaic application30Structure, composition, and stability of metal halide perovskites4Quantifying structural distortion manipulation for desired perovskite phase: Part II. Three-step workflow to reveal phase evolution logic9Electronic and optical properties of small clusters of methylammonium tin bromide (CH3NH3SnBr3)3Noncollinear Electric Dipoles in a Polar Chiral Phase of CsSnBr3 Perovskite27Defect-Limited Mobility and Defect Thermochemistry in Mixed A-Cation Tin Perovskites: (CH 3 NH 3 ) 1– x Cs x SnBr 39Structural, Electrical, and Optical Responses in Hybrid Perovskite Semiconductors: The Influence of Symmetry in Central Molecule Interactions1B-Site Mixing Effects in Hybrid Perovskites: Phase Transitions and Dielectric Response of MAPb1–xSnxBr34Perovskite-Structured Methylammonium-Tin Halides for Optoelectronic Applications0Lone Pair Electron Manipulation: A Promising Avenue for Tuning Properties in Functional Materials3Correlated dynamic disorder, octahedral tilts, and acoustic phonon softening in CsSnBr 3 and CsPbBr 310Dual Photoluminescence in Low-Temperature Phase of CsSnI 3 Nanocrystals11Unraveling the structural phase transition and its effect on photophysical properties of mechanochemically synthesized CH3NH3PbBr30Impact of metal cation on chiral properties of 2D halide perovskites1Twisted Tin‐Chloride Perovskite Single‐Crystal Heterostructures1Twisted Tin‐Chloride Perovskite Single‐Crystal Heterostructures0Interplay of B-Site Off-Centering and Molecular Orientations in the Mixed Hybrid Perovskite MAGe1– x Sn x I30

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  2. Characterising Lone‐Pair Activity of Lead(II) by 207Pb Solid‐State NMR Spectroscopy: Coordination Polymers of [N(CN)2]− and [Au(CN)2]− with Terpyridine Ancillary Ligands

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  3. Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications

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  4. Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

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  5. Room-temperature ABX3-typed molecular ferroelectric: [C5H9–NH3][CdCl3]

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  6. Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog

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  7. Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

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  8. A symmetry-mode description of rigid-body rotations in crystalline solids: a case study of Mg(H2O)6RbBr3

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  9. Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites

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  10. Phase transitions and dielectric properties of a hexagonal ABX 3 perovskite-type organic–inorganic hybrid compound: [C 3 H 4 NS][CdBr 3 ]

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  11. Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering

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  12. The expanding world of hybrid perovskites: materials properties and emerging applications

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  13. CH 3 NH 3 Sn x Pb 1– x Br 3 Hybrid Perovskite Solid Solution: Synthesis, Structure, and Optical Properties

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  14. Properties and solar cell applications of Pb-free perovskite films formed by vapor deposition

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  15. Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH3NH3PbI3 and HC(NH2)2PbI3

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  16. Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design

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  17. Giant photostriction in organic–inorganic lead halide perovskites

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  18. Intriguing Optoelectronic Properties of Metal Halide Perovskites

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  19. Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3

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  20. Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects

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  21. Chlorine Incorporation in the CH3NH3PbI3 Perovskite: Small Concentration, Big Effect

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  22. Wide band-gap tuning in Sn-based hybrid perovskites through cation replacement: the FA 1−x MA x SnBr 3 mixed system

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  24. Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

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  26. Investigation of Methylammonium Tin Strontium Bromide Perovskite Systems

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  27. Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed CH3NH3PbxSn1–xBr3 Single Crystals

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  29. One‐Dimensional ABX3‐Type Fluorescent Crystal: CH3NH3ZnI3

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  36. Band Gap Engineering in MASnBr3 and CsSnBr3 Perovskites: Mechanistic Insights through the Application of Pressure

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