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RESEARCH PAPER · Journal of the American Chemical Society · 2016

“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response

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“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation ResponseOriginalBa 1.31 Sr 3.69 (BO 3 ) 3 Cl: A new structure type in the M 5 (BO 3 ) 3 Cl (M = bivalent cation) system12Collaborative 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 nitrates91Li 6 Zn 3 (BO 3 ) 4 : a new zincoborate featuring vertex-, edge- and face-sharing LiO 4 tetrahedra and exhibiting reversible phase transitions18Syntheses, crystal structures and characterization of three alkaline metal borates7The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation28Syntheses, 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 Threshold51DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion13Two Barium Gold Iodates: Syntheses, Structures, and Properties of Polar BaAu(IO3)5 and Nonpolar HBa4Au(IO3)12 Materials5CTAB induced hierarchical bismuth microspheres for visible-light photocatalytic study16ABi2(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 Bandgap140ABi2(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 Bandgap36Pb@Pb8 Basket-like-Cluster-Based Lead Tellurate–Nitrate Kleinman-Forbidden Nonlinear-Optical Crystal: Pb9Te2O13(OH)(NO3)326Na2(H2en)[B5O8(OH)]2[B3O4(OH)]2 and Na3(HCOO)[B5O8(OH)]: Two Borates Co‐Templated by Inorganic Cations and Organic Compounds20Bi3TeBO9: electronic structure, optical properties and photoinduced phenomena24New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials245LiGaGe2S6: A Chalcogenide with Good Infrared Nonlinear Optical Performance and Low Melting Point56Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)4 Containing Isolated Planar π-Conjugated (C3N3O3)3– Groups59RE (SO 4 )[B(OH) 4 ](H 2 O), RE (SO 4 )[B(OH) 4 ](H 2 O) 2 , and RE (SO 4 )[B(OH) 4 ](H 2 O)·H 2 O: Rare-Earth Borate-Sulfates Featuring Three Types of Layered Structures19Ba 3 B 10 O 17 Br 2 : a new barium borate halide with B–O layered structure4Cs 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 763First principle study of nonlinear optical crystals15Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy36PbTeGeO 6 : polar rosiaite-type germanate featuring a two dimensional layered structure24The 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 Edge27Syntheses, Crystal Structures and Luminescent Properties of Two New Heterometallic Phosphates: Sn 2 Ge(PO 4 ) 2 (OH) 2 and Sn 2 Mn(PO 4 ) 27Effect 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)63Ba4B8TeO19: A UV Nonlinear Optical Material41The role of cations in second-order nonlinear optical materials based on π-conjugated [BO 3 ] 3− groups195Synergetic Influence of Alkali-Metal and Lone-Pair Cations on Frameworks of Tellurites15Beryllium-Free Nonlinear-Optical Crystals A 3 Ba 3 Li 2 Ga 4 B 6 O 20 F (A = K and Rb): Members of the Sr 2 Be 2 (BO 3 ) 2 O Family with a Strong Covalent Connection between the ∞ 2 [Li 2 Ga 4 B 6 O 20 F] 9– Double Layers27Rb 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 Response42Structural, elastic, electronic, phonon, dielectric and optical properties of Bi3TeBO9 from first-principles calculations26Rational Design of the First Lead/Tin Fluorooxoborates MB2O3F2 (M = Pb, Sn), Containing Flexible Two-Dimensional [B6O12F6]∞ Single Layers with Widely Divergent Second Harmonic Generation Effects211From LiB3O5 to NaRbB6O9F2: Fluorine‐Directed Evolution of Structural Chemistry33Assisting the Effective Design of Polar Iodates with Early Transition-Metal Oxide Fluoride Anions206Syntheses, Structures, and Properties of Non-Centrosymmetric Quaternary Tellurates BiMTeO6 (M = Al, Ga)21Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO3)∞ chain, LiMP2O6 (M = Rb, Cs): Synthesis, structure and optical properties8Rational Design of a LiNbO3-like Nonlinear Optical Crystal, Li2ZrTeO6, with High Laser-Damage Threshold and Wide Mid-IR Transparency Window152Recent advances and future perspectives on infrared nonlinear optical metal halides223Ba 4 Bi 2 (Si 8−x B 4+x O 29 ) ( x = 0.09): a new acentric metal borosilicate as a promising nonlinear optical material53Lattice dynamics of Bi3TeBO9 microcrystals: μ-Raman/IR spectroscopic investigation and ab initio analysis11“Two in one”: an unprecedented mixed anion, Ba 2 (C 3 N 3 O 3 )(CNO), with the coexistence of isolated sp and sp 2 π-conjugated groups15Ca 10 Na 10 [Te 9 O 42 ](H 2 O): a hydrothermally synthesized quaternary tellurium( vi ) oxide containing edge-sharing octahedral trimers8Ca 2 GeB 2 O 7 and Ca 1.78 Cd 0.22 GeB 2 O 7 : two acentric borogermanates with a melilite-like structure and short ultraviolet cutoff edge14Correction: Ca 10 Na 10 [Te 9 O 42 ](H 2 O): a hydrothermally synthesized quaternary tellurium( vi ) oxide containing edge-sharing octahedral trimers1From centrosymmetric to noncentrosymmetric: cation-directed structural evolution in X 3 ZnB 5 O 10 (X = Na, K, Rb) and Cs 12 Zn 4 (B 5 O 10 ) 4 crystals26Hybridization-activated new deep ultraviolet transparent nonlinear optical material Ba 11 [Al(PO 4 ) 4 ](P 2 O 7 )(PO 4 ) 3 with balanced overall performance and parsimony-forbidden structure23Rb 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 chromophores79Li2CsB7O10(OH)4: A Deep-Ultraviolet Nonlinear-Optical Mixed-Alkaline Borate Constructed by Unusual Heptaborate Anions98Pb4B6O13: A Polar Lead Oxyborate with Uncommon ∞(B6O12)6– Layers Exhibiting a Large Second Harmonic Generation Response15Theoretical Design of Layered AlGaS3 as a New Nonlinear Optical Material with a Strong Second Harmonic Generation Response5Zeolitic Open-Framework Borates with Noncentrosymmetric Structures and Nonlinear Optical Properties24Two Non-π-Conjugated Deep-UV Nonlinear Optical Sulfates268Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates450Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural Stability109RbB 11 O 16 (OH) 2 : First Hydroxyl Rubidium Borate with the B‐O 2D Layer Featuring Large Birefringence in the Rb‐B‐O‐H System5KBiCl2SO4: The First Bismuth Chloride Sulfate Being Second-Order Nonlinear Optical Active44New Members of SHG Active Dugganite Family, A3BC3D2O14 (A = Ba, Pb; B = Te, Sb; C = Al, Ga, Fe, Zn; D = Si, Ge, P, V): Synthesis, Structure, and Materials Properties30Experiment and First-Principles Calculations of A2Mg2TeB2O10 (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties21Two Indium Sulfate Tellurites: Centrosymmetric In 2 (SO 4 )(TeO 3 )(OH) 2 (H 2 O) and Non-centrosymmetric In 3 (SO 4 )(TeO 3 ) 2 F 3 (H 2 O)33LiMII(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‐LiIO337Sr 5 TeO 2 (BO 3 ) 4 and NaSr 5 (BO 3 )(SiO 4 ) 2 : two inorganic metal borate derivatives with diverse zero dimensional anions21A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43Electro-elastic features of Nd-doped YAl 3 (BO 3 ) 4 single crystal5Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Large nonlinear optical effect in tungsten bronze structures via Li/Na cross-substitutions4NaK 15 [B 4 O 5 (OH) 4 ] 6 (NO 2 ) 2 (CO 3 )·7H 2 O: assembly of an unprecedented mixed anion inorganic compound via a facile hydrothermal route4Optimal arrangement of π-conjugated anionic groups in hydro-isocyanurates leads to large optical anisotropy and second-harmonic generation effect42Rb 3 BaTeB 7 O 15 : a novel [B 7 O 16 ] fundamental building block in a new telluroborate with [TeO 3 ] polyhedra11Te 3 O 3 (PO 4 ) 2 : a phosphate crystal with large birefringence activated by the highly distorted [TeO 5 ] group and antiparallel [PO 4 ] pseudo-layer33Two-stage evolution from phosphate to sulfate of new KTP-type family members as UV nonlinear optical materials through chemical cosubstitution-oriented design51Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material91A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior44PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material120An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses224An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses42Synthesis, Crystal Structure, and Characterization of a Noncentrosymmetric Sulfate Cs2Ca2(SO4)320Synthesis, single crystal structure, optical, and magnetic properties of mixed-alkali-metal terbium borate Rb2LiTbB2O63Lead 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 Materials55Unprecedented lattice volume expansion on doping stereochemically active Pb2+ into uniaxially strained structure of CaBa1−xPbxZn2Ga2O726Strong Second Harmonic Generation in a Tungsten Bronze Oxide by Enhancing Local Structural Distortion48Aliovalent-substituted synthesis for a non-centrosymmetric phosphate with enhanced nonlinear-optical response5Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130Unique synthesis, structure determination, and optical properties of seven new layered rare earth tellurite nitrates, RE(TeO3)(NO3) (RE = La, Nd, Eu, Gd, Dy, Er, and Y)15Pb 18 O 8 Cl 15 I 5 : A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties165Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties29Nonlinear-Optical Crystal Rb3YB6O12 with Condensed B5O10 Blocks That Exhibits an Intriguing Structural Arrangement and a Short Ultraviolet Absorption Edge26Recent Advances in Oxide‐based Nonlinear Optical Materials with Wide Infrared Transparency Beyond 6 μm38Synthesis, Structure, and Characterization of d0 Transition-Metal Iodate: BaTi(IO3)6·0.5H2O12Intense d ‑ p Hybridization Induced a Vast SHG Response Disparity between Tetrahedral Vanadates and Arsenates13Na1.7Li0.3BaZn7(TeO6)3: The first mixed alkali metal and alkaline earth metal zinc tellurate0A new nonlinear optical sulfate of layered structure: Cs2Zn2(SO4)319Crystal growth, characterization and theoretical studies of the noncentrosymmetric compound Al3(IO3)9·(HIO3)6·18H2O4Borates: A Rich Source for Optical Materials1089KNa2ZrF7: A Mixed-Metal Fluoride Exhibits Phase-Matchable Second-Harmonic-Generation Effect and High Laser-Induced Damage Threshold42Sb6O7(SO4)2: A Promising Ultraviolet Nonlinear Optical Material with an Enhanced Second‐Harmonic‐Generation Response Activated by SbIII Lone‐Pair Stereoactivity62AgBi(SO 4 )(IO 3 ) 2 : aliovalent substitution induces structure dimensional upgrade and second harmonic generation enhancement37Hydrothermal synthesis, crystal structures, and X-ray photoelectron spectroscopy of lead tellurium( iv ) and tellurium( vi ) oxycompounds: Ba 3 PbTe 6 O 16 and Na 2 Pb 9 (μ 6 -O) 2 (Te 2 O 10 ) 211LaTeBO 5 : a new borotellurite with a large birefringence activated by the highly distorted [Te (iv) O 4 ] group16M 6 PS 5 X (M = Ag, Cu; X = Cl, Br) chalcohalides exhibiting strong nonlinear optical responses and high laser damage resistances9Pb 2 TiFO(SeO 3 ) 2 Br: a new polar compound with the strongest second harmonic generation in the selenite bromide family29Synthesis and Nonlinear Electro-Optical Properties of Zn4B6O132Unexpected aliovalent cation substitution between two NLO materials LiBa 3 Bi 6 (SeO 3 ) 7 F 11 and Ba 3 Bi 6.5 (SeO 3 ) 7 F 10.5 O 0.518A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups106Bi2[B2(SeO3)6]: A Metal Boroselenite with a Unique Zero-Dimensional [B2(SeO3)6]6– Anionic Group and Large Birefringence31Two Lead Halides with Strong SHG Response Obtained by the Isovalent Substitutions of Alkali Metal Cation and Halogen Anion22Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137Titanium Iodates with a Second-Harmonic-Generation Response8RbMT3(BO3)2O3 (M=Ba, Sr; T=Al, Ga): New Double‐Layered Oxyborates Constructed from [BO3] Triangles and [TO4] Tetrahedra13Cs4B4O3F10: First Fluorooxoborate with [BF4] Involving Heteroanionic Units and Extremely Low Melting Point18Unique Unilateral-Chelated Mode-Induced d–p−π Interaction Enhances Second-Harmonic Generation Response in New Ln3LiMS7 Family41Be2(BO3)(IO3): The First Anion‐mixed Van der Waals Member in the KBe2BO3F2 Family with a Very Strong Second Harmonic Generation Response130Be2(BO3)(IO3): The First Anion‐mixed Van der Waals Member in the KBe2BO3F2 Family with a Very Strong Second Harmonic Generation Response8Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]10Linear and Nonlinear Optical Properties of Centrosymmetric Sb 4 O 5 SO 4 and Noncentrosymmetric Sb 4 O 4 (SO 4 )(OH) 2 Induced by Lone Pair Stereoactivity55Synthesis, characterization and optical properties of three novel lanthanide sulfates10Structural Origin of Very Large Second-Harmonic Generation of a Layered Perovskite, Na0.5Bi2.5Nb2O921NaRbB3O4F3: A New Fluorooxoborate with a Short UV Cutoff Edge Enriching the Structural Chemistry of Borate7Theoretical prediction of layered boron-rich ZnB12O14(OH)10 with higher carrier separation and strong oxidation potential for photocatalysis5Synergistic Effect of π-Conjugated [C(NH 2 ) 3 ] Cation and Sb(III) Lone Pair Stereoactivity on Structural Transformation and Second Harmonic Generation58Ba 2 Bi 2 [Zn(PO 4 ) 4 ]: ionic-isolation-activated first barium bismuth zincophosphate with unprecedented ∞ [Zn(PO 4 ) 4 ] 10− chains and balanced overall performance4K6Bi13(PO4)15, K5Bi(P2O7)2, A5Bi5(PO4)4(P2O7)2 (A=K, Rb): New bismuth phosphates with different condensed phosphate groups8Ba2B13O19(OH)5·5H2O: A promising nonlinear optical material with a unique 2[B13O19(OH)5]∞ two-dimensional layer9NaSb3O2(SO4)3·H2O: A New Alkali-Metal Antimony(III) Sulfate with a Unique Sb6O20H4 Unit and Moderate Birefringence19K3BaTeB7O15: A new borotellurite with mixed metal cations5Band gap modulation and nonlinear optical properties of quaternary tellurates Li 2 GeTeO 613Dihalo bismuth cations: unusual coordination properties and inverse solvent effects in Lewis acidity26Efficient near-infrared quantum cutting by cooperative energy transfer in Bi3TeBO9:Nd3+ phosphors11KF·B(OH) 3 : a KBBF-type material with large birefringence and remarkable deep-ultraviolet transparency33Metal oxyhalides: an emerging family of nonlinear optical materials124Na 3 B 6 O 10 (HCOO): an ultraviolet nonlinear optical sodium borate-formate33Na 3 YB 8 O 15 : a new rare-earth borate with an infinite one-dimensional [B 8 O 15 ] ∞ chain and a short ultraviolet cutoff edge8Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material0Cd4InO(BO3)3: A New Nonlinear Optical Crystal Exhibiting Strong Second Harmonic Generation Effect and Moderate Birefringence2Advances in second-order nonlinear optical sulfates38Cs2Bi2OSi2O7: A Promising Bismuth Silicate Nonlinear Optical Crystal with Face-Sharing BiO5 Polyhedra Exhibiting Strengthened Second Harmonic Generation Response and Birefringence43One-Side Capping in Two-Dimensional WO 3 -Type Materials Leading to Strong Second-Harmonic Response29Crystallographic Insights into the Crystal Structure and Intrinsic Properties of Ca12Al14O33-Type Rb3LiZn2(MoO4)4Single Crystals1Bi3TeBO9: A Promising Mid-Infrared Nonlinear Optical Crystal with a Large Laser Damage Threshold6Bi3TeBO9: A Borate Piezoelectric Crystal with a High Piezoelectric Coefficient8

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  1. Ba 1.31 Sr 3.69 (BO 3 ) 3 Cl: A new structure type in the M 5 (BO 3 ) 3 Cl (M = bivalent cation) system

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  2. Collaborative 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 nitrates

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  3. Li 6 Zn 3 (BO 3 ) 4 : a new zincoborate featuring vertex-, edge- and face-sharing LiO 4 tetrahedra and exhibiting reversible phase transitions

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  4. Syntheses, crystal structures and characterization of three alkaline metal borates

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  5. The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation

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  11. ABi2(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 Bandgap

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  20. Ba 3 B 10 O 17 Br 2 : a new barium borate halide with B–O layered structure

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  21. Cs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response

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  22. Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 7

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  23. First principle study of nonlinear optical crystals

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  24. Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy

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  29. Effect 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)

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