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RESEARCH PAPER · Journal of the American Chemical Society · 2013

Designing a Deep-Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation Response

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Designing a Deep-Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation ResponseOriginalPb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement117Effect of Rigid Units on the Symmetry of the Framework: Design and Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric NaBa4(AlB4O9)2Br350Sr 4 B 10 O 18 (OH) 2 ·2H 2 O: a new UV nonlinear optical material with a [B 10 O 23 ] 16− building block53A novel aluminoborate open-framework [In(dien) 2 ][Al 2 B 7 O 16 H 2 ] with large chiral cavities templated by chiral main group metal complexes51The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals123Prospects for Fluoride Carbonate Nonlinear Optical Crystals in the UV and Deep-UV Regions117CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p−π Interaction271Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response61Deep-Ultraviolet Nonlinear Optical Crystals: Ba3P3O10X (X = Cl, Br)462Ba 2 B 10 O 17 : a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge50Ba4(BO3)3(SiO4)·Ba3X (X = Cl, Br): new salt-inclusion borosilicate halides as potential deep UV nonlinear optical materials58Computational design of inorganic nonlinear optical crystals based on a genetic algorithm93Growth and properties of a noncentrosymmetric polyphosphate CsLa(PO 3 ) 4 crystal with deep-ultraviolet transparency101p–(p,π*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates Li n M n−1 B 2n−1 O 4n−2 (M = Cs/Rb, n = 3, 4, 6)52Cs 3 Zn 6 B 9 O 21 : A Chemically Benign Member of the KBBF Family Exhibiting the Largest Second Harmonic Generation Response360ReBe2B5O11 (Re = Y, Gd): Rare-Earth Beryllium Borates as Deep-Ultraviolet Nonlinear-Optical Materials50Syntheses, characterization and nonlinear optical properties of a bismuth subcarbonate Bi2O2CO363A New UV Nonlinear Optical Material CsZn2B3O7: ZnO4 Tetrahedra Double the Efficiency of Second-Harmonic Generation121A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response57Noncentrosymmetric versus Centrosymmetric: Influence of the Na+ Substitution on Structural Transition and Second-Harmonic Generation Property50Linear and Nonlinear Optical Properties of K3B6O10Br Single Crystal: Experiment and Calculation81First-principles materials applications and design of nonlinear optical crystals261Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F90Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications463Deep-Ultraviolet Transparent Phosphates RbBa 2 (PO 3 ) 5 and Rb 2 Ba 3 (P 2 O 7 ) 2 Show Nonlinear Optical Activity from Condensation of [PO 4 ] 3– Units355Na4La2(CO3)5 and CsNa5Ca5(CO3)8: Two New Carbonates as UV Nonlinear Optical Materials65Pb 4 V 6 O 16 (SeO 3 ) 3 (H 2 O), Pb 2 VO 2 (SeO 3 ) 2 Cl, and PbVO 2 (SeO 3 )F: New Lead(II)–Vanadium(V) Mixed-Metal Selenites Featuring Novel Anionic Skeletons67Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials87An Acentric Calcium Borate Ca2[B5O9]·(OH)·H2O: Synthesis, Structure, and Nonliner Optical Property94Borate Fluoride and Fluoroborate in Alkali-Metal Borate Prepared by an Open High-Temperature Solution Method50Na3Ba2(B3O6)2F: Next Generation of Deep-Ultraviolet Birefringent Materials190Macroscopic polarity control with alkali metal cation size and coordination environment in a series of tin iodates82Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X = Cl, Br)165Recent advances on second-order NLO materials based on metal iodates328A Facile Synthetic Route to a New SHG Material with Two Types of Parallel π‐Conjugated Planar Triangular Units287Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal270A Facile Synthetic Route to a New SHG Material with Two Types of Parallel π‐Conjugated Planar Triangular Units59Predicting and Designing Optical Properties of Inorganic Materials72Pb7O(OH)3(CO3)3(BO3): First Mixed Borate and Carbonate Nonlinear Optical Material Exhibiting Large Second-Harmonic Generation Response74Cs(TaO 2 ) 3 (SeO 3 ) 2 and Cs(TiOF) 3 (SeO 3 ) 2 : Structural and Second Harmonic Generation Changes Induced by the Different d 0 -TM Coordination Octahedra67Pb17O8Cl18: A Promising IR Nonlinear Optical Material with Large Laser Damage Threshold Synthesized in an Open System223First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications130RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material342A Series of Aluminoborates Templated or Supported by Zinc–Amine Complexes51Structural Modulation of Anionic Group Architectures by Cations to Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F (A = K, Rb; T = Zn, Cd) Series114Oxychalcogenide BaGeOSe2: Highly Distorted Mixed-Anion Building Units Leading to a Large Second-Harmonic Generation Response96Li 3 AlSiO 5 : the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure55Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb3Mg3TeP2O14169Pb4(OH)4(BrO3)3(NO3): An Example of SHG Crystal in Metal Bromates Containing π-Conjugated Planar Triangle59Recent development of metal borate halides: Crystal chemistry and application in second-order NLO materials341BaCdSnS 4 and Ba 3 CdSn 2 S 8 : syntheses, structures, and non-linear optical and photoluminescence properties98Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO 475KPb 2 (PO 3 ) 5 : a novel nonlinear optical lead polyphosphate with a short deep-UV cutoff edge109Three new phosphates with isolated P 2 O 7 units: noncentrosymmetric Cs 2 Ba 3 (P 2 O 7 ) 2 and centrosymmetric Cs 2 BaP 2 O 7 and LiCsBaP 2 O 768Designing a Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material without a Structural Instability Problem255Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family147Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response71Crystal growth and optical characteristics of beryllium-free polyphosphate, KLa(PO3)4, a possible deep-ultraviolet nonlinear optical crystal101Na 2 ZnGe 2 S 6 : A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold302Deep‐Ultraviolet Nonlinear Optics in a Borate Framework with 21‐Ring Channels109A New Deep-Ultraviolet Transparent Orthophosphate LiCs 2 PO 4 with Large Second Harmonic Generation Response386Deep Ultraviolet Nonlinear Optical Materials647Titanosilicates with Strong Phase-Matched Second Harmonic Generation Responses77BiFSeO 3 : An Excellent SHG Material Designed by Aliovalent Substitution207“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response223Cd3(MoO4)(TeO3)2: A Polar 3D Compound Containing d10–d0 SCALP-Effect Cations85LiRb 2 PO 4 : a new deep-ultraviolet nonlinear optical phosphate with a large SHG response95Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2113Na2B6O9F2: A Fluoroborate with Short Cutoff Edge and Deep-Ultraviolet Birefringent Property Prepared by an Open High-Temperature Solution Method106Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials258BaCu 2 M IV Q 4 (M IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations55Na 2 CdGe 2 Q 6 (Q = S, Se): two metal-mixed chalcogenides with phase-matching abilities and large second-harmonic generation responses77Two deep-ultraviolet nonlinear optical alkaline-earth metal borates based on different types of oxoboron clusters56Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18 and Centrosymmetric Cs2MgZn2(P2O7)256Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems151Bi(IO3)F2: The First Metal Iodate Fluoride with a Very Strong Second Harmonic Generation Effect238Bi(IO3)F2: The First Metal Iodate Fluoride with a Very Strong Second Harmonic Generation Effect71Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response120M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications240Beryllium‐Free β‐Rb2Al2B2O7 as a Possible Deep‐Ultraviolet Nonlinear Optical Material Replacement for KBe2BO3F2185Beryllium‐Free β‐Rb2Al2B2O7 as a Possible Deep‐Ultraviolet Nonlinear Optical Material Replacement for KBe2BO3F278Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold51Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap140A New KBBF-Family Nonlinear Optical Material with Strong Interlayer Bonding52Finding the Next Deep-Ultraviolet Nonlinear Optical Material: NH4B4O6F1236Deep-Ultraviolet Nonlinear-Optical Material K3Sr3Li2Al4B6O20F: Addressing the Structural Instability Problem in KBe2BO3F2105DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BA65New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials246Viewpoint: Inorganic Materials for UV and Deep-UV Nonlinear-Optical Applications207The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth87LiGaGe2S6: A Chalcogenide with Good Infrared Nonlinear Optical Performance and Low Melting Point56The First Alkaline‐Earth Fluorooxoborate Ba[B4O6F2]—Characterisation and Doping with Eu2+95Acentric La3(IO3)8(OH) and La(IO3)2(NO3): Partial Substitution of Iodate Anions in La(IO3)3 by Hydroxide or Nitrate Anion55Cs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response129Cation‐Tuned Synthesis of Fluorooxoborates: Towards Optimal Deep‐Ultraviolet Nonlinear Optical Materials192Cation‐Tuned Synthesis of Fluorooxoborates: Towards Optimal Deep‐Ultraviolet Nonlinear Optical Materials714From AgGaS2 to Li2ZnSiS4: Realizing Impressive High Laser Damage Threshold Together with Large Second-Harmonic Generation Response134Non-Centrosymmetric RbNaMgP 2 O 7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation240The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups107Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials238Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals256The role of cations in second-order nonlinear optical materials based on π-conjugated [BO 3 ] 3− groups193Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics495Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics67Assisting the Effective Design of Polar Iodates with Early Transition-Metal Oxide Fluoride Anions207Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals243Second-order nonlinear optical crystals with mixed anions251Mg 3 B 7 O 13 Cl: A New Quasi‐Phase Matching Crystal in the Deep‐Ultraviolet Region56Ba2NaClP2O7: Unprecedented Phase Matchability Induced by Symmetry Breaking and Its Unique Fresnoite-Type Structure246Metal-free perovskites for non linear optical materials70RbSbSO 4 Cl 2 : an excellent sulfate nonlinear optical material generated due to the synergistic effect of three asymmetric chromophores79Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates453Heteroanionic Materials by Design: Progress Toward Targeted Properties236Agar and egg shell derived calcium carbonate and calcium hydroxide nanoparticles: Synthesis, characterization and applications63Nitrate nonlinear optical crystals: A survey on structure-performance relationships146Giant Enhancement of Second Harmonic Generation Accompanied by the Structural Transformation of 7‐Fold to 8‐Fold Interpenetrated Metal–Organic Frameworks (MOFs)95Synthesis of Co3O4 Nano Aggregates by Co-precipitation Method and its Catalytic and Fuel Additive Applications81Designing Non‐Centrosymmetric Molecular Crystals: Optimal Packing May Be Just One Carbon Away76Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry52Structure-property relationship in nonlinear optical materials with π-conjugated CO3 triangles145Designing Silicates as Deep‐UV Nonlinear Optical (NLO) Materials using Edge‐Sharing Tetrahedra148Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123Designing a Deep-UV Nonlinear Optical Fluorooxosilicophosphate127A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units63Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials137Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113CsZn2BO3X2 (X2=F2, Cl2, and FCl): A Series of Beryllium‐Free Deep‐Ultraviolet Nonlinear‐Optical Crystals with Excellent Properties142K 2 Sb(P 2 O 7 )F: Cairo Pentagonal Layer with Bifunctional Genes Reveal Optical Performance297Pb 18 O 8 Cl 15 I 5 : A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties165In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells135A 3 BBi(P 2 O 7 ) 2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses106How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction129Borates: A Rich Source for Optical Materials1097Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials81Recent advances in ultraviolet nanophotonics: from plasmonics and metamaterials to metasurfaces104Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139Li 4 MgGe 2 S 7 : The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap214An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution73Strong SHG Responses in a Beryllium‐Free Deep‐UV‐Transparent Hydroxyborate via Covalent Bond Modification88Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion133Recent Development of Non-π-Conjugated Deep Ultraviolet Nonlinear Optical Materials106Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2215The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material105Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Rb 3 B 11 P 2 O 23 : Materials Design of a New Chemically Benign Deep-Ultraviolet Nonlinear Optical Material58Assembly of π‐Conjugated [B3O6] Units by Mer‐Isomer [YO3F3] Octahedra to Design a UV Nonlinear Optical Material, Cs2YB3O6F296Rational Design and Controlled Synthesis of High-Performance Inorganic Short-Wave UV Nonlinear Optical Materials150

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  2. Sr3BeB6O13: A New Borate in the SrO/BeO/B2O3 System with Novel Tri-Six-Membered Ring (BeB6O15)10– Building Block

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  3. Synthesis and Structure of KPbBP 2 O 8 – A Congruent Melting Borophosphate with Nonlinear Optical Properties

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  4. Syntheses, crystal structures, and optical properties of Pb6B3O10X (X=F, Cl, Br)

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  5. ChemInform Abstract: Designing a Deep‐Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation Response.

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  10. Special ∞1[OPb2] Chains and ∞1[O2Pb3] Ribbons Based on OPb4 Anion-Centered Tetrahedra in Pb2(O4Pb8)(BO3)3Br3 and Pb2(O8Pb12)(BO3)2Br6

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  12. Pb 4 Zn 2 B 10 O 21 : a congruently melting lead zinc borate with a novel [B 10 O 24 ] anionic group and an interesting [Pb 4 O 12 ] ∞ chain

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  24. New type of complex alkali and alkaline earth metal borates with isolated (B12O24)12− anionic group

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  40. Cs 3 Zn 6 B 9 O 21 : A Chemically Benign Member of the KBBF Family Exhibiting the Largest Second Harmonic Generation Response

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  42. Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response

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  44. ReBe2B5O11 (Re = Y, Gd): Rare-Earth Beryllium Borates as Deep-Ultraviolet Nonlinear-Optical Materials

    Inorganic Chemistry · 2014-01-28

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    Solid State Sciences · 2014-02-05

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  46. A New UV Nonlinear Optical Material CsZn2B3O7: ZnO4 Tetrahedra Double the Efficiency of Second-Harmonic Generation

    Inorganic Chemistry · 2014-02-10

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    Inorganic Chemistry · 2014-02-14

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  49. Syntheses and Crystal Structures of Two New Pentaborates Templated by Transition-Metal Complexes

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  50. A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response

    Inorganic Chemistry · 2014-03-11

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