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RESEARCH PAPER · Journal of the American Chemical Society · 2011

Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials

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Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical MaterialsOriginalCadmium-rare earth oxyborates Cd4ReO(BO3)3 (Re = Y, Gd, Lu): congruently melting compounds with large SHG responses65Sulfides with Strong Nonlinear Optical Activity and Thermochromism: ACd4Ga5S12 (A = K, Rb, Cs)172Synthesis, Structure, and Characterization of New Li+ – d0 –Lone-Pair – Oxides: Noncentrosymmetric Polar Li6(Mo2O5)3(SeO3)6 and Centrosymmetric Li2(MO3)(TeO3) (M = Mo6+ or W6+)47New Fluoride Carbonates: Centrosymmetric KPb2(CO3)2F and Noncentrosymmetric K2.70Pb5.15(CO3)5F367Synthesis, Structure, and Characterization of Two New Polar Sodium Tungsten Selenites: Na2(WO3)3(SeO3)·2H2O and Na6(W6O19)(SeO3)247Two novel nonlinear optical carbonates in the deep-ultraviolet region: KBeCO3F and RbAlCO3F284Pb2B3O5.5(OH)2 and [Pb3(B3O7)](NO3): Facile Syntheses of New Lead(II) Borates by Simply Changing the pH Values of the Reaction Systems55Functionalization Based on the Substitutional Flexibility: Strong Middle IR Nonlinear Optical Selenides AXII4XIII5Se12219SrGe2B2O8 and Sr3Ge2B6O16: Novel Strontium Borogermanates with Three-Dimensional and Layered Anionic Architectures50Prospects for Fluoride Carbonate Nonlinear Optical Crystals in the UV and Deep-UV Regions116CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p−π Interaction272Ba 2 B 10 O 17 : a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge50Syntheses, characterization and nonlinear optical properties of a bismuth subcarbonate Bi2O2CO363A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response57First-principles materials applications and design of nonlinear optical crystals259Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F90Na4La2(CO3)5 and CsNa5Ca5(CO3)8: Two New Carbonates as UV Nonlinear Optical Materials65Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials87An Acentric Calcium Borate Ca2[B5O9]·(OH)·H2O: Synthesis, Structure, and Nonliner Optical Property94ACdCO 3 F (A = K and Rb): new noncentrosymmetric materials with remarkably strong second-harmonic generation (SHG) responses enhanced via π-interaction61Sr 2 (OH) 3 NO 3 : the first nitrate as a deep UV nonlinear optical material with large SHG responses166Recent advances on second-order NLO materials based on metal iodates328Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se752Pb7O(OH)3(CO3)3(BO3): First Mixed Borate and Carbonate Nonlinear Optical Material Exhibiting Large Second-Harmonic Generation Response74Polar Polymorphism: α-, β-, and γ-Pb2Ba4Zn4B14O31–Synthesis, Characterization, and Nonlinear Optical Properties79Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups279First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications131RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material341Structural 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) Series114Pb4(OH)4(BrO3)3(NO3): An Example of SHG Crystal in Metal Bromates Containing π-Conjugated Planar Triangle59Molecular Engineering as an Approach To Design a New Beryllium-Free Fluoride Carbonate as a Deep-Ultraviolet Nonlinear Optical Material101Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response71Trigonal Planar [HgSe3]4– Unit: A New Kind of Basic Functional Group in IR Nonlinear Optical Materials with Large Susceptibility and Physicochemical Stability196Na 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 Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)3 Groups49Deep Ultraviolet Nonlinear Optical Materials644Synthesis, X-Ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal48Deep-Ultraviolet Transparent Cs 2 LiPO 4 Exhibits an Unprecedented Second Harmonic Generation160Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2113Exploring the Origin of High Dechlorination Activity in Polar Materials M 2 B 5 O 9 Cl (M = Ca, Sr, Ba, Pb) with Built-In Electric Field69Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials259Collaborative enhancement from Pb 2+ and F − in Pb 2 (NO 3 ) 2 (H 2 O)F 2 generates the largest second harmonic generation effect among nitrates91Crystal growth and optical properties of a UV nonlinear optical material KSrCO 3 F73Structural 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 Systems151Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response121Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials245Viewpoint: Inorganic Materials for UV and Deep-UV Nonlinear-Optical Applications207Acentric La3(IO3)8(OH) and La(IO3)2(NO3): Partial Substitution of Iodate Anions in La(IO3)3 by Hydroxide or Nitrate Anion55Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials267A beryllium-free deep-UV nonlinear optical material CsNaMgP 2 O 7 with honeycomb-like topological layers53Cs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response130Oxyhalides: prospecting ore for optical functional materials with large laser damage thresholds76Perfect balance harmony in Ba 2 NO 3 (OH) 3 : a beryllium-free nitrate as a UV nonlinear optical material184Non-Centrosymmetric RbNaMgP 2 O 7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation239Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se)63Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals258CsSiB3O7: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Discovered by the Combination of Electron Diffraction and First-Principles Calculations58The role of cations in second-order nonlinear optical materials based on π-conjugated [BO 3 ] 3− groups195Rb 3 VO(O 2 ) 2 CO 3 : A Four‐in‐One Carbonatoperoxovanadate Exhibiting an Extremely Strong Second‐Harmonic Generation Response208Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials195Second-order nonlinear optical crystals with mixed anions250Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability47PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units52Centrosymmetric (NH4)2SbCl(SO4)2 and Non-centrosymmetric (NH4)SbCl2(SO4): Synergistic Effect of Hydrogen-Bonding Interactions and Lone-Pair Cations on the Framework Structures and Macroscopic Centricities89Monofluorophosphates: A New Source of Deep-Ultraviolet Nonlinear Optical Materials257Designing an Excellent Deep-Ultraviolet Birefringent Material for Light Polarization533A 2 Bi 2 (SO 4 ) 2 Cl 4 (A = NH 4 , K, Rb): achieving a subtle balance of the large second harmonic generation effect and sufficient birefringence in sulfate nonlinear optical materials98A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materials78An energy band engineering design to enlarge the band gap of KTiOPO 4 (KTP)-type sulfates via aliovalent substitution66Co-crystal LiCl·(H 3 C 3 N 3 O 3 ): a promising solar-blind nonlinear optical crystal with giant nonlinearity from coplanar π-conjugated groups78K 2 SrP 4 O 12 : a deep-UV transparent cyclophosphate as a nonlinear optical crystal79RbSbSO 4 Cl 2 : an excellent sulfate nonlinear optical material generated due to the synergistic effect of three asymmetric chromophores79Y 8 O(OH) 15 (CO 3 ) 3 Cl: an excellent short-wave UV nonlinear optical material exhibiting an infrequent three-dimensional inorganic cationic framework61KLi(HC 3 N 3 O 3 )·2H 2 O: Solvent-drop Grinding Method toward the Hydro-isocyanurate Nonlinear Optical Crystal314Two Non-π-Conjugated Deep-UV Nonlinear Optical Sulfates268CsSbF 2 SO 4 : An Excellent Ultraviolet Nonlinear Optical Sulfate with a KTiOPO 4 (KTP)‐type Structure87CsSbF2SO4: An Excellent Ultraviolet Nonlinear Optical Sulfate with a KTiOPO4 (KTP)‐type Structure432Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses67Cs3Na(H2C3N3O3)4·3H2O: A Mixed Alkali‐Metal Hydroisocyanurate Nonlinear Optical Material Containing π‐Conjugated Six‐Membered‐Ring Units68Nitrate nonlinear optical crystals: A survey on structure-performance relationships146RbNa(HC 3 N 3 O 3 )·2H 2 O exhibiting a strong second harmonic generation response and large birefringence as a new potential UV nonlinear optical material69First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration57A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Na 3 Sc 2 (PO 4 ) 2 F 3 : rational design and synthesis of an alkali rare-earth phosphate fluoride as an ultraviolet nonlinear optical crystal with an enlarged birefringence49Novel ultraviolet (UV) nonlinear optical (NLO) materials discovered by chemical substitution-oriented design303Structure-property relationship in nonlinear optical materials with π-conjugated CO3 triangles146Designing Silicates as Deep‐UV Nonlinear Optical (NLO) Materials using Edge‐Sharing Tetrahedra147Lead Mixed Oxyhalides Satisfying All Fundamental Requirements for High‐Performance Mid‐Infrared Nonlinear Optical Materials164Lead Mixed Oxyhalides Satisfying All Fundamental Requirements for High‐Performance Mid‐Infrared Nonlinear Optical Materials55Designing 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– Units63Rational Design of the Metal‐Free KBe 2 BO 3 F 2 ⋅(KBBF) Family Member C(NH 2 ) 3 SO 3 F with Ultraviolet Optical Nonlinearity201CsZn2BO3X2 (X2=F2, Cl2, and FCl): A Series of Beryllium‐Free Deep‐Ultraviolet Nonlinear‐Optical Crystals with Excellent Properties143CsHgNO3Cl2: A New Nitrate UV Birefringent Material Exhibiting an Optimized Layered Structure49Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions178Giant Optical Anisotropy in the UV‐Transparent 2D Nonlinear Optical Material Sc(IO 3 ) 2 (NO 3 )212Giant Optical Anisotropy in the UV‐Transparent 2D Nonlinear Optical Material Sc(IO 3 ) 2 (NO 3 )57NaZnCO 3 (OH): A High-Performance Carbonate Ultraviolet Nonlinear Optical Crystal Derived from KBe 2 BO 3 F 2194K 2 Pb(H 2 C 3 N 3 O 3 ) 4 (H 2 O) 4 : a potential UV nonlinear optical material with large birefringence50M(NH 2 SO 3 ) 2 (M=Sr, Ba): Two Deep‐Ultraviolet Transparent Sulfamates Exhibiting Strong Second Harmonic Generation Responses and Moderate Birefringence142[C(NH2)3]3PO4·2H2O: A new metal-free ultraviolet nonlinear optical phosphate with large birefringence and second-harmonic generation response70Discovery of NLO Semiorganic (C 5 H 6 ON) + (H 2 PO 4 ) − : Dipole Moment Modulation and Superior Synergy in Solar-Blind UV Region270π‑Conjugated Trigonal Planar [C(NH2)3]+ Cationic Group: A Superior Functional Unit for Ultraviolet Nonlinear Optical Materials52LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure180UV Solar‐Blind‐Region Phase‐Matchable Optical Nonlinearity and Anisotropy in a π‐Conjugated Cation‐Containing Phosphate196Cyanurates consisting of intrinsic planar π-conjugated 6-membered rings: An emerging source of optical functional materials112K5Mg2La3(BO3)6: An Efficient, Deep-Ultraviolet Nonlinear Optical Material70Recent advances in ultraviolet nanophotonics: from plasmonics and metamaterials to metasurfaces104Organic Negative Electrode Materials for Metal‐Ion and Molecular‐Ion Batteries: Progress and Challenges from a Molecular Engineering Perspective70A Congruent‐Melting Mid‐Infrared Nonlinear Optical Vanadate Exhibiting Strong Second‐Harmonic Generation64A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**1752D van der Waals Layered [C(NH2)3]2SO3S Exhibits Desirable UV Nonlinear-Optical Trade-Off47An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution73Achieving Short‐Wavelength Phase‐Matching Second Harmonic Generation in Boron‐Rich Borosulfate with Planar [BO3] Units103Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion134Recent Development of Non-π-Conjugated Deep Ultraviolet Nonlinear Optical Materials106Rational design of a promising oxychalcogenide infrared nonlinear optical crystal60High‐Performance Sulfate Optical Materials Exhibiting Giant Second Harmonic Generation and Large Birefringence199Potential optical functional crystals with large birefringence: Recent advances and future prospects323Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence56Uncovering a Vital Band Gap Mechanism of Pnictides49Noncentrosymmetric Rare-Earth Borate Fluoride La2B5O9F3: A New Ultraviolet Nonlinear Optical Crystal with Enhanced Linear and Nonlinear Performance49Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species83(NH4)3B11PO19F3: a deep-UV nonlinear optical crystal with unique [B5PO10F]∞ layers142Two Metal Phosphate Nonlinear Optical Materials Simultaneously Exhibiting Ultraviolet Transparence and a Large Birefringence51Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181A High‐Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π‐Delocalization95Local Polarity-Induced Assembly of Second-Order Nonlinear Optical Materials128Aluminoborates as Nonlinear Optical Materials79Recent advances on the synthesis of Sb(III)-based inorganic ultraviolet nonlinear optical materials47NaRb 6 (B 4 O 5 (OH) 4 ) 3 (BO 2 ) Featuring Noncentrosymmetry, Chirality, and the Linear Anionic Group BO 2 –100Recent advances in non-π-conjugated nonlinear optical sulfates with deep-UV absorption edge53Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning125Unveiling the Superior Optical Properties of Novel Melamine‐Based Nonlinear Optical Material with Strong Second‐Harmonic Generation and Giant Optical Anisotropy74Chain‐like [S x ] ( x =2–6) Units Realizing Giant Birefringence with Transparency in the Near‐Infrared for Optoelectronic Materials53New Functional Groups Design toward High Performance Ultraviolet Nonlinear Optical Materials95Deep‐Ultraviolet Transparent Mixed Metal Sulfamates with Enhanced Nonlinear Optical Properties and Birefringence75Assembly of π‐Conjugated [B3O6] Units by Mer‐Isomer [YO3F3] Octahedra to Design a UV Nonlinear Optical Material, Cs2YB3O6F298Enhanced UV Nonlinear Optical Properties in Layered Germanous Phosphites through Functional Group Sequential Construction118Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Rational Design and Controlled Synthesis of High-Performance Inorganic Short-Wave UV Nonlinear Optical Materials151[C 2 N 4 H 7 O][NH 2 SO 3 ]: High‐Performance Ultraviolet Nonlinear Optical Crystal with Ditrigon Coupled Guanylurea Group48Vacuum ultraviolet second-harmonic generation in NH4B4O6F crystal75

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