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RESEARCH PAPER · Chemistry of Materials · 2018

Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate System

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Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate SystemOriginalA Series of Mixed-Metal Germanium Iodates as Second-Order Nonlinear Optical Materials71PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units52Ce(IO3)2F2⋅H2O: The First Rare‐Earth‐Metal Iodate Fluoride with Large Second Harmonic Generation Response66A Facile Route to Nonlinear Optical Materials: Three‐Site Aliovalent Substitution Involving One Cation and Two Anions137A Facile Route to Nonlinear Optical Materials: Three‐Site Aliovalent Substitution Involving One Cation and Two Anions23(H 3 O)HCs 2 Nb(IO 3 ) 9 and SrNbO(IO 3 ) 5 : a facile synthetic method using hydrofluoric acid as a solubilizer19KBi(IO 3 ) 3 (OH) and NaBi(IO 3 ) 4 : from the centrosymmetric chain to a noncentrosymmetric double layer18Pb 7 F 12 Cl 2 : a promising infrared nonlinear optical material with high laser damage threshold19Synthesis, structure and characterization of M(IO 3 ) 2 (HIO 3 ) (M = Ca, Sr) as new anhydrous alkaline earth metal bis-iodate hydrogeniodate compounds16Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses67REI5O14 (RE=Y and Gd): Promising SHG Materials Featuring the Semicircle‐Shaped I5O143− Polyiodate Anion125REI5O14 (RE=Y and Gd): Promising SHG Materials Featuring the Semicircle‐Shaped I5O143− Polyiodate Anion62Synthesis and Crystal Structure of a New Iodate (Pb0.6Ba0.4)(Pb0.4Ba0.6)[IO3]4 Analogous to Sr[IO3]22SrI3O9H: A new alkaline earth metal iodate with two different anionic units using mild aqua-solution method8LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO398LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO337K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold114(NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior92(NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior11A study of composition effects on the bandgaps in a series of new alkali metal aluminum/gallium iodates7Abnormal bandgap enlargement resulted in a promising mid-infrared nonlinear optical material Rb 2 CdBrI 3 with an ultrahigh laser damage threshold10From BiF 3 to BiF 3 ·H 2 O: diverse Bi( iii ) coordination for structural transformation and birefringence regulation14Incorporating rare-earth cations with moderate electropositivity into iodates for the optimized second-order nonlinear optical performance17Optimal arrangement of π-conjugated anionic groups in hydro-isocyanurates leads to large optical anisotropy and second-harmonic generation effect42The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons3Quaternary rare-earth sulfide LaSnGa3S7: Synthesis, structure, thermal and optical properties5Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F290Enhancement of Second-Order Optical Nonlinearity in a Lutetium Selenite by Monodentate Anion Partial Substitution58ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap57K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions46Ba(IO3)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence24New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units63Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution50Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation34Crystal growth, characterization and theoretical studies of the noncentrosymmetric compound Al3(IO3)9·(HIO3)6·18H2O4[GaF(H 2 O)][IO 3 F]: a promising NLO material obtained by anisotropic polycation substitution42Barium fluoroiodate crystals with a large band gap and birefringence22Pressure-dependent modifications in the optical and electronic properties of Fe(IO 3 ) 3 : the role of Fe 3d and I 5p lone–pair electrons15Recent advances of oxyfluorides for nonlinear optical applications69A New Anhydrous Polar Rare-Earth Iodate Fluoride, Ce(IO3)2F2, Exhibiting a Large Second-Harmonic-Generation Effect and Improved Overall Performance35Structure-performance relationship in tri-coordinated nonlinear optical materials toward optimal second harmonic generation and phase matching31A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation50Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]10A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif18Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study0M4O(IO3)3(I3O7F3)BF4 (M = Pb, Sr): Promising Nonlinear Optical Materials Featuring the Unprecedented Windmill-Shaped [I3O7F3]2– Polyfluoroiodate Anion12From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence53Anion-Tuned Synthesis of Ag Coordination Compounds: Approaches for Optimizing Second-Harmonic-Generation (SHG) Response5BaI 3 O 9 H: a new alkaline-earth metal hydroxy iodate with two groups2CaCe(IO 3 ) 3 (IO 3 F)F: a promising nonlinear optical material containing both IO 3 − and IO 3 F 2− anions22Cs 2 VOF 4 (IO 2 F 2 ): Rationally designing a noncentrosymmetric early-transition-metal fluoroiodate24Mg(H 2 O) 6 [(IO 2 (OH)) 2 (IO 3 )] 2 : a new iodate with a very large band gap and optical anisotropy13First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F21General relationship between the band-gap energy and iodine-oxygen bond distance in metal iodates15Synthesis, crystal structure and optical properties of the first bromine-containing iodate: Pb2IO3Br30NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps12(C 5 H 6.16 N 2 Cl 0.84 )(IO 2 Cl 2 ): a birefringent crystal featuring unprecedented (IO 2 Cl 2 ) − anions and π-conjugated organic cations56Ce 3 F 4 (SO 4 ) 4 : cationic framework assembly for designing polar nonlinear optical material through fluorination degree modulation23Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1Recent advances in F-containing iodate nonlinear optical materials6CsHfF4(IO3): A Hafnium Iodate Exhibiting a Strong Second-Harmonic-Generation Effect and a Wide Band Gap Achieved by Mixed-Ligand Acentric Coordination8A review on the advancements in the characterization of the high-pressure properties of iodates44First-principles study on AgBi(CrO4)2:An effective infrared nonlinear optical compound3A survey of stereoactive oxysalts for linear and nonlinear optical applications40LiGa(IO3)4: An Excellent NLO Material with Unprecedented 2D [Ga(IO3)4]∞− Layer Synthesized by Aliovalent Substitution20Optically Anisotropic Mixed-Metal Fluoroiodate Ba2[GaF5(IO3F)] with a Wide Optical Transparent Window and a Moderate Birefringence6NaMoO 3 (IO 3 )(H 2 O): water molecule introduction induces strong second harmonic generation response, widened band gap and large anisotropy8(C(NH2)3)2(I2O5F)(IO3)(H2O) and C(NH2)3IO2F2: Two Guanidine Fluorooxoiodates with Wide Band Gap and Large Birefringence20Discovery of excellent ultraviolet nonlinear optical materials in chlorates and bromates with highly stereochemically active lone pairs12Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Syntheses, structures and characterization of noncentrosymmetric MZnPO 4 (M = K, NH 4 )4From ZnF2 to ZnF2(H2O)4: Partial Substitution Achieves Structural Transformation and Nonlinear Optical Activity while Keeping Short Ultraviolet Cutoff Edge19Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges6Diversity of [M(IO3)6] Building Blocks in Iodate Families and the New Trigonal Polymorph of Cs2HIn(IO3)64Diversity of fundamental building blocks [M(IO3)6] in iodate families and new trigonal polymorph of Cs2HIn(IO3)60Unraveling the Rashba-Dresselhaus effect and spin switching in ferroelectric A IO 3 ( A =K, Rb, Cs, Tl) perovskites2Rational Design of Novel Polar Nonlinear Optical Materials in Alkali Metal Rare Earth Iodates5(C 5 N 2 H 7 )IO 2 F 2 and (C 3 N 6 H 8 )(IO 2 F 2 ) 2 : two new organic–inorganic hybrid fluoroiodate birefringent crystals7Exploring quaternary vanadates containing alkali metals, alkaline earth metals, and [VO 4 ] in the quest for nonlinear optical materials1A new ionic radii scale derived from perovskite oxides4The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation3Unconventional Electron-Deficient Multicenter Bonds in AIO 3 Perovskites9Symmetry Breaking via Anion-Molecule Synergy: Fluorine and Crystalline Water Directed Construction of Noncentrosymmetric Sr(IO2F2)2·2H2O0Rb2HSc(IO3)6 – a new member of the iodate family with a structural unit [M(IO3)6]0Water Molecule-Driven Structural Evolution from Na2ZnCl4 to Na2ZnCl4·3H2O: A Route to Promising Deep-UV Nonlinear Optical Crystals0Ba2CrIO3F6: a magnetic alkaline-earth chromium fluoroiodate with ferromagnetic exchange interactions1From Ba[Sn(IO 3 ) 6 ] to Ba[Sn(IO 3 ) 4 F 2 ]: fluoride-ion-driven enhancement of birefringence and band gap1Bonding-type-driven structural transformation toward novel fluoroiodosulfates: Achieving non-centrosymmetry and enhanced optical properties in K2(IO3F)SO30Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data1Symmetrical Relationship of Modifications of Perovskite-Related Nonlinear Optical Crystal of CsIO30

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  2. PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units

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  3. Ce(IO3)2F2⋅H2O: The First Rare‐Earth‐Metal Iodate Fluoride with Large Second Harmonic Generation Response

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  4. A Facile Route to Nonlinear Optical Materials: Three‐Site Aliovalent Substitution Involving One Cation and Two Anions

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  6. (H 3 O)HCs 2 Nb(IO 3 ) 9 and SrNbO(IO 3 ) 5 : a facile synthetic method using hydrofluoric acid as a solubilizer

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  9. Synthesis, structure and characterization of M(IO 3 ) 2 (HIO 3 ) (M = Ca, Sr) as new anhydrous alkaline earth metal bis-iodate hydrogeniodate compounds

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  10. Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses

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  11. REI5O14 (RE=Y and Gd): Promising SHG Materials Featuring the Semicircle‐Shaped I5O143− Polyiodate Anion

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  13. Synthesis and Crystal Structure of a New Iodate (Pb0.6Ba0.4)(Pb0.4Ba0.6)[IO3]4 Analogous to Sr[IO3]2

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  14. SrI3O9H: A new alkaline earth metal iodate with two different anionic units using mild aqua-solution method

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  15. LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO3

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  16. LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO3

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  17. K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold

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  23. Incorporating rare-earth cations with moderate electropositivity into iodates for the optimized second-order nonlinear optical performance

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  30. K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions

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  33. Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution

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  34. Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation

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  47. From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence

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  48. Anion-Tuned Synthesis of Ag Coordination Compounds: Approaches for Optimizing Second-Harmonic-Generation (SHG) Response

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  49. BaI 3 O 9 H: a new alkaline-earth metal hydroxy iodate with two groups

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  50. CaCe(IO 3 ) 3 (IO 3 F)F: a promising nonlinear optical material containing both IO 3 − and IO 3 F 2− anions

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