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RESEARCH PAPER · Journal of the American Chemical Society · 2013

CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p−π Interaction

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CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p−π InteractionOriginalBa4(BO3)3(SiO4)·Ba3X (X = Cl, Br): new salt-inclusion borosilicate halides as potential deep UV nonlinear optical materials58A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response57Li2CdGeS4, A Diamond-Like Semiconductor with Strong Second-Order Optical Nonlinearity in the Infrared and Exceptional Laser Damage Threshold193Series of Lead Oxide Hydroxide Nitrates Obtained by Adjusting the pH Values of the Reaction Systems32Role 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 Materials65Syntheses, characterization and nonlinear optical properties of sodium–scandium carbonate Na 5 Sc(CO 3 ) 4 ·2H 2 O9Optical Nonlinearity in Cu2CdSnS4 and α/β-Cu2ZnSiS4: Diamond-like Semiconductors with High Laser-Damage Thresholds87Development of nonlinear optical materials promoted by density functional theory simulations32Lanthanum Lead Oxide Hydroxide Nitrates with a Nonlinear Optical Effect30An interpenetrated bioactive nonlinear optical MOF containing a coordinated quinolone-like drug and Zn( ii ) for pH-responsive release57Designing the syntheses and photophysical simulations of noncentrosymmetric compounds17Tunable Nonlinear Optical Property and Photocatalytic Activity on Luminescent Chiral Lanthanide Chains5A facile strategy to adjust the density of planar triangle units in lead borate–nitrates16ACdCO 3 F (A = K and Rb): new noncentrosymmetric materials with remarkably strong second-harmonic generation (SHG) responses enhanced via π-interaction61BaBi(SeO 3 ) 2 Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions36Sr 2 (OH) 3 NO 3 : the first nitrate as a deep UV nonlinear optical material with large SHG responses166Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates24Recent 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 Units287A Facile Synthetic Route to a New SHG Material with Two Types of Parallel π‐Conjugated Planar Triangular Units59Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge241Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge60Study of growth condition and characterization of bisthiourea–zinc acetate (BTZA) crystal grown in silica gel3Synthesis 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 Response74Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)232Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups279Synthesis, crystal structures and properties of lead phosphite compounds27Structural 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) Series114Na4MgM2Se6 (M = Si, Ge): The First Noncentrosymmetric Compounds with Special Ethane-like [M2Se6]6– Units Exhibiting Large Laser-Damage Thresholds56K2Pb3(CO3)3F2 and KCdCO3F: Novel Fluoride Carbonates with Layered and 3D Framework Structures42Study of growth condition and characterization of Monothiourea-Cadmium Sulphate Dihydrate single crystals in silica gel5Li 3 AlSiO 5 : the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure54New niobium selenites, ANbO(SeO3)2 (A = Na, K, Rb, and Cs): Effect of alkali metal cation size on the dimensionality and intraoctahedral distortion10Bidenticity-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 Triangle59Synthesis and characterization of CsSrCO 3 F – a beryllium-free new deep-ultraviolet nonlinear optical material34“XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)19Connecting effect on the first hyperpolarizability of armchair carbon–boron–nitride heteronanotubes: pattern versus proportion17Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles study15Influence of an oxygen vacancy on the electronic structure of the asymmetric mixed borate–carbonate Pb 7 O(OH) 3 (CO 3 ) 3 (BO 3 )3KPb 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 768Synthesis and Characterization of Three New Layered Vanadium Tellurites, MVTe2O8 (M = Al, Ga, and Mn): Three-Dimensional (3-D) Antiferromagnetic Behavior of MnVTe2O8 with a Zigzag S = 2 Spin Chain19New Series of Polar and Nonpolar Platinum Iodates A2Pt(IO3)6 (A = H3O, Na, K, Rb, Cs)33Nonlinear optical (NLO) properties and temperature-dependent photoluminescence in activator-doped noncentrosymmetric (NCS) bismuth tellurite solid solutions, Bi2−Ln TeO5 (Ln = Ce and Eu)8Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3)22Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response71Top-Seeded Solution Crystal Growth, Morphology, Optical and Thermal Properties of Ba3(ZnB5O10)PO442Polar Noncentrosymmetric ZnMoSb2O7 and Nonpolar Centrosymmetric CdMoSb4O10: d10 Transition Metal Size Effect Influencing the Stoichiometry and the Centricity38Deep‐Ultraviolet Nonlinear Optics in a Borate Framework with 21‐Ring Channels109BiFSeO 3 : An Excellent SHG Material Designed by Aliovalent Substitution207DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals27Pb2BO3Cl: A Tailor‐Made Polar Lead Borate Chloride with Very Strong Second Harmonic Generation381Pb2BO3Cl: A Tailor‐Made Polar Lead Borate Chloride with Very Strong Second Harmonic Generation129Synthesis, 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 crystal48Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis36Deep-Ultraviolet Transparent Cs 2 LiPO 4 Exhibits an Unprecedented Second Harmonic Generation160A High Laser Damage Threshold and a Good Second-Harmonic Generation Response in a New Infrared NLO Material: LiSm3SiS725“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response223SrNO3(OH)·H2O: A new member in strontium nitrate hydrate family with an ultraviolet cut-off edge7Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2113Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)220Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials259Synthesis, Crystal Structure, and Nonlinear Optical Properties of a New Alkali and Alkaline Earth Metal Carbonate RbNa5Ca5(CO3)810A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective16Ag 3 I[(MoO 3 ) 2 (IO 3 ) 2 ]: a new polar material synthesized from the structural modulation of molybdenyl iodate architectures by polarizable cation (Ag + ) and anion (I − )6Collaborative 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 F73Experimental and ab initio studies of Cd 5 (BO 3 ) 3 Cl: the first cadmium borate chlorine NLO material with isolated BO 3 groups21Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation28Thioborates: potential nonlinear optical materials with rich structural chemistry51Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response121An alkaline tin(II) halide compound Na 3 Sn 2 F 6 Cl: Synthesis, structure, and characterization10Syntheses, Crystal Structures, and Properties of Two Quaternary Selenite/Tellurite‐Nitrates with Formula of Bi(SeO 3 )(NO 3 ) and Bi 3 (μ 3 ‐OH)(TeO 3 ) 3 (NO 3 ) 216Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold51Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals16Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides21Two Barium Gold Iodates: Syntheses, Structures, and Properties of Polar BaAu(IO3)5 and Nonpolar HBa4Au(IO3)12 Materials5Pb@Pb8 Basket-like-Cluster-Based Lead Tellurate–Nitrate Kleinman-Forbidden Nonlinear-Optical Crystal: Pb9Te2O13(OH)(NO3)326Synthesis and characterization of a new beryllium-free deep-ultraviolet nonlinear optical material: Na2GdCO3F331Synthesis and characterization of two lead-containing metal chalcogenides: Ba5Pb2Sn3S13 and Ba6PbSn3Se137LiGaGe2S6: A Chalcogenide with Good Infrared Nonlinear Optical Performance and Low Melting Point56K2[B3O3(OH)5]: A new deep-UV nonlinear optical crystal with isolated [B3O3(OH)5]2- anionic groups31Cs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response129Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 763Exploration of new UV nonlinear optical materials in the sodium–zinc fluoride carbonate system with the discovery of a new regulation mechanism for the arrangement of [CO 3 ] 2− groups26Four alkali metal molybdates with two types of Mo–O chains, ABMo 3 O 10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties10Influence of A-site cations on germanium iodates as mid-IR nonlinear optical materials: A 2 Ge(IO 3 ) 6 (A = Li, K, Rb and Cs) and BaGe(IO 3 ) 6 ·H 2 O43Na 6 Zn 3 MIII2Q 9 (M III = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T 3 -clusters and desirable photoluminescence performances31NaBaM III Q 3 (M III = Al, Ga; Q = S, Se): first quaternary chalcogenides with isolated edge-sharing (MIII2Q 6 ) 6− dimers8Oxyhalides: prospecting ore for optical functional materials with large laser damage thresholds76Pb 2 BO 3 Br: a novel nonlinear optical lead borate bromine with a KBBF-type structure exhibiting strong nonlinear optical response112PbTeGeO 6 : polar rosiaite-type germanate featuring a two dimensional layered structure24Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures25Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure7The second-harmonic generation intensification derived from localization conjugated π-orbitals in O 2 2−39A Member of Fluorooxoborates: Li2Na0.9K0.1B5O8F2 with the Fundamental Building Block B5O10F2 and a Short Cutoff Edge27A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds32Non-Centrosymmetric RbNaMgP 2 O 7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation239Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles2Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals257The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14Rb 3 VO(O 2 ) 2 CO 3 : A Four‐in‐One Carbonatoperoxovanadate Exhibiting an Extremely Strong Second‐Harmonic Generation Response207Rb3VO(O2)2CO3: A Four‐in‐One Carbonatoperoxovanadate Exhibiting an Extremely Strong Second‐Harmonic Generation Response42Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials24Exploring Potential Beryllium-free, Deep-Ultraviolet Optical Crystals in the Rare Earth Fluoride Carbonate–Water System34Rational Design of the First Lead/Tin Fluorooxoborates MB2O3F2 (M = Pb, Sn), Containing Flexible Two-Dimensional [B6O12F6]∞ Single Layers with Widely Divergent Second Harmonic Generation Effects211Syntheses, Crystal Structures and Properties of Two Novel Mixed Anion Hybrids with Formulas of Pb 6 O 2 (BO 3 ) 2 (C 2 O 4 ) and Pb 4 (CO 3 ) 2 (C 2 O 4 )(OH) 21From Sr2Nb2O7to CaxSr2–xNb2O7: An Effective Enhancement of Nonlinear Optical Activity by a Simple Way of Cation Substituting11Hydrogen Bonding Assisted Construction of Graphite-like Deep-UV Optical Materials with Two Types of Parallel π-Conjugated Units22Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO3)∞ chain, LiMP2O6 (M = Rb, Cs): Synthesis, structure and optical properties8Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides11Second-order nonlinear optical crystals with mixed anions250Intriguing Structural Transition Inducing Variable Birefringences in ABa2MS4Cl (A = Rb, Cs; M = Ge, Sn)32PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units52Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O18Centrosymmetric (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 Centricities89Li2BaSc(BO3)2F and LiBa2Pb(BO3)2F with Layered Structures featuring Special Li−O/F Configurations11A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances252Recent advances and future perspectives on infrared nonlinear optical metal halides223The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26A 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 materials98ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50An energy band engineering design to enlarge the band gap of KTiOPO 4 (KTP)-type sulfates via aliovalent substitution66From CuFeS 2 to Ba 6 Cu 2 FeGe 4 S 16 : rational band gap engineering achieves large second-harmonic-generation together with high laser damage threshold22Investigation on two new antimony-based quaternary chalcogenides: Na 6 CdSb 4 S 10 and Na 3 CdSbSe 41Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)14Rb 3 SbF 3 (NO 3 ) 3 : an excellent antimony nitrate nonlinear optical material with a strong second harmonic generation response fabricated by a rational multi-component design44RbSbSO 4 Cl 2 : an excellent sulfate nonlinear optical material generated due to the synergistic effect of three asymmetric chromophores79Structural, Spectroscopic, Optical and Thermal Study of Bisthiourea Doped Disodium Hydrogen Phosphate Single Crystals1Y 8 O(OH) 15 (CO 3 ) 3 Cl: an excellent short-wave UV nonlinear optical material exhibiting an infrequent three-dimensional inorganic cationic framework61Pb4B6O13: A Polar Lead Oxyborate with Uncommon ∞(B6O12)6– Layers Exhibiting a Large Second Harmonic Generation Response15Ba4M(CO3)2(BO3)2 (M=Ba, Sr): two borate-carbonates synthesized by open high temperature solution method29CsSbF 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 Structure432Four new deep ultraviolet borates with isolated B12O24 groups: Synthesis, structure, and optical properties9Refractive Index Modulates Second-Harmonic Responses in RE 8 O(CO 3 ) 3 (OH) 15 X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials37Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive14Synthesis, Characterization and Optical Properties of Two Metal Borates Containing Two Types of Oxoboron Clusters2Deep-Ultraviolet Mixed-Alkali-Metal Borates with Induced Enlarged Birefringence Derived from the Structure Rearrangement of the LiB3O545Crystal structure and second harmonic generation in Bi2TeO5: An X-N study from synchrotron and neutron diffraction data8K9[B4O5(OH)4]3(CO3)X·7H2O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate–Carbonates with Short UV Cutoff Edges16KBiCl2SO4: The First Bismuth Chloride Sulfate Being Second-Order Nonlinear Optical Active44First-principle study on structural, linear and nonlinear optical properties of selenocyanate complex ZnCd(SeCN)4 crystal6Parallel Alignment of π-Conjugated Anions in Hydroisocyanurates Enhancing Optical Anisotropy25

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  44. Three 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 7

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  45. Synthesis and Characterization of Three New Layered Vanadium Tellurites, MVTe2O8 (M = Al, Ga, and Mn): Three-Dimensional (3-D) Antiferromagnetic Behavior of MnVTe2O8 with a Zigzag S = 2 Spin Chain

    Inorganic Chemistry · 2016-01-14

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  46. New Series of Polar and Nonpolar Platinum Iodates A2Pt(IO3)6 (A = H3O, Na, K, Rb, Cs)

    Inorganic Chemistry · 2016-02-05

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  48. Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3)

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  49. Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response

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  50. Top-Seeded Solution Crystal Growth, Morphology, Optical and Thermal Properties of Ba3(ZnB5O10)PO4

    Crystal Growth & Design · 2016-05-23

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