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RESEARCH PAPER · Angewandte Chemie International Edition · 2017

Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

Bingbing Zhang, Guoqiang Q. Shi, Zhihua Yang, Fangfang Zhang, Shilie Pan

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Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered GrowthOriginalChemistry-Inspired Adaptable Framework Structures368Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor55Finding the Next Deep-Ultraviolet Nonlinear Optical Material: NH4B4O6F1233DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BA65Rational Design of Deep-Ultraviolet Nonlinear Optical Materials in Fluorooxoborates: Toward Optimal Planar Configuration157CsB 4 O 6 F: A Congruent‐Melting Deep‐Ultraviolet Nonlinear Optical Material by Combining Superior Functional Units184CsB4O6F: A Congruent‐Melting Deep‐Ultraviolet Nonlinear Optical Material by Combining Superior Functional Units895Viewpoint: Inorganic Materials for UV and Deep-UV Nonlinear-Optical Applications207The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth87The First Alkaline‐Earth Fluorooxoborate Ba[B4O6F2]—Characterisation and Doping with Eu2+95Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials267Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)4 Containing Isolated Planar π-Conjugated (C3N3O3)3– Groups59A 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 response129Perfect balance harmony in Ba 2 NO 3 (OH) 3 : a beryllium-free nitrate as a UV nonlinear optical material184The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge75Cation‐Tuned Synthesis of Fluorooxoborates: Towards Optimal Deep‐Ultraviolet Nonlinear Optical Materials191Cation‐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 Response134Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate System90Non-Centrosymmetric RbNaMgP 2 O 7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation239First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers257Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14145SrB 5 O 7 F 3 Functionalized with [B 5 O 9 F 3 ] 6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials738SrB5O7F3 Functionalized with [B5O9F3]6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials116Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials237M2B10O14F6 (M = Ca, Sr): Two Noncentrosymmetric Alkaline Earth Fluorooxoborates as Promising Next-Generation Deep-Ultraviolet Nonlinear Optical Materials356Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals257The role of cations in second-order nonlinear optical materials based on π-conjugated [BO 3 ] 3− groups195CaB5O7F3: A Beryllium-Free Alkaline-Earth Fluorooxoborate Exhibiting Excellent Nonlinear Optical Performances192Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics494Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics67NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials280NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials68Rb 3 VO(O 2 ) 2 CO 3 : A Four‐in‐One Carbonatoperoxovanadate Exhibiting an Extremely Strong Second‐Harmonic Generation Response207Rational Design of the First Lead/Tin Fluorooxoborates MB2O3F2 (M = Pb, Sn), Containing Flexible Two-Dimensional [B6O12F6]∞ Single Layers with Widely Divergent Second Harmonic Generation Effects211A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species56Assisting the Effective Design of Polar Iodates with Early Transition-Metal Oxide Fluoride Anions206Designing Deep‐UV Birefringent Crystals by Cation Regulation57Sn[B2O3F2]—The First Tin Fluorooxoborate as Possible NLO Material102Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials95Expanding Frontiers of Ultraviolet Nonlinear Optical Materials with Fluorophosphates265Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Second-order nonlinear optical crystals with mixed anions250Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): A DFT calculation74Mg 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 Structure245BaB2S4: An Efficient and Air-Stable Thioborate as Infrared Nonlinear Optical Material with High Laser Damage Threshold85Designing an Excellent Deep-Ultraviolet Birefringent Material for Light Polarization533First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications169BaB8O12F2: a promising deep-UV birefringent material60K 2 SrP 4 O 12 : a deep-UV transparent cyclophosphate as a nonlinear optical crystal79Y 8 O(OH) 15 (CO 3 ) 3 Cl: an excellent short-wave UV nonlinear optical material exhibiting an infrequent three-dimensional inorganic cationic framework61Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities147Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li2Na2B2O5 Material with an Unvalued B2O5 Functional Gene284Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties136Targeting 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 Stability109Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses67Sr 6 Cd 2 Sb 6 O 7 S 10 : Strong SHG Response Activated by Highly Polarizable Sb/O/S Groups124Influence of Bi content on linear and nonlinear optical properties of As40Se60-xBix chalcogenide thin films86Band-gap engineering, conduction and valence band positions of thermally evaporated amorphous Ge15-x Sbx Se50 Te35 thin films: Influences of Sb upon some optical characterizations and physical parameters200Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers99Agar and egg shell derived calcium carbonate and calcium hydroxide nanoparticles: Synthesis, characterization and applications61Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin255Synthesis of Co3O4 Nano Aggregates by Co-precipitation Method and its Catalytic and Fuel Additive Applications79Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299KMg(H 2 O)PO 4 : A Deep-Ultraviolet Transparent Nonlinear Optical Material Derived from KTiOPO 483CsAlB 3 O 6 F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability153Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study53Li2K4TiOGe4O12: A Stable Mid-Infrared Nonlinear Optical Material69A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties59First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives222Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Second-order nonlinear optical materials with a benzene-like conjugated π system49PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material120Designing Silicates as Deep‐UV Nonlinear Optical (NLO) Materials using Edge‐Sharing Tetrahedra147Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O951ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap57Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method152A 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 Nonlinearity201Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials137Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap48Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates106In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells134Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification79A 3 BBi(P 2 O 7 ) 2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses106Series of Crystals with Giant Optical Anisotropy: A Targeted Strategic Research140α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth210Borates: A Rich Source for Optical Materials1089Sn2B5O9Br as an Outstanding Bifunctional Material with Strong Second‐Harmonic Generation Effect and Large Birefringence84Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response66Recent advances of oxyfluorides for nonlinear optical applications69A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups106Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application167AXHg3P2S8 (A = Rb, Cs; X = Cl, Br): New Excellent Infrared Nonlinear Optical Materials with Mixed‐Anion Chalcohalide Groups of Trigonal Planar [HgS2X]3− and Tetrahedral [HgS3X]5−58Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals146Exploring Deep-UV Nonlinear Optical Materials with Enhanced Second Harmonic Generation Response and Birefringence in Fluoroaluminoborate Crystals69An 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 Modification89Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion133Guanidinium Fluorooxoborates as Efficient Metal-free Short-Wavelength Nonlinear Optical Crystals140Rational design of a promising oxychalcogenide infrared nonlinear optical crystal60Potential optical functional crystals with large birefringence: Recent advances and future prospects322Sulfamide: A Promising Deep‐Ultraviolet Nonlinear Optical Crystal Assembled from Polar Covalent [SO2(NH2)2] Tetrahedra84Sr3[SnOSe3][CO3]: A Heteroanionic Nonlinear Optical Material Containing Planar π‐conjugated [CO3] and Heteroleptic [SnOSe3] Anionic Groups78The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material104Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species83Double‐Modification Oriented Design of a Deep‐UV Birefringent Crystal Functionalized by [B12O16F4(OH)4] Clusters139Heteroanionic Melilite Oxysulfide: A Promising Infrared Nonlinear Optical Candidate with a Strong Second-Harmonic Generation Response, Sufficient Birefringence, and Wide Bandgap65Enhancement of Birefringence in Borophosphate Pushing Phase-Matching into the Short-Wavelength Region150All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78(NH4)3B11PO19F3: a deep-UV nonlinear optical crystal with unique [B5PO10F]∞ layers142Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181An excellent deep-ultraviolet birefringent material based on [BO2]∞ infinite chains185Deep Ultraviolet-Transparent Materials with Strong Second-Harmonic Response50Achieving Large Second Harmonic Generation Effects via Optimal Planar Alignment of Triangular Units64A High‐Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π‐Delocalization95AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units152Rb 3 B 11 P 2 O 23 : Materials Design of a New Chemically Benign Deep-Ultraviolet Nonlinear Optical Material58Aluminoborates as Nonlinear Optical Materials79Anisotropic structure building unit involving diverse chemical bonds: a new opportunity for high-performance second-order NLO materials181NaRb 6 (B 4 O 5 (OH) 4 ) 3 (BO 2 ) Featuring Noncentrosymmetry, Chirality, and the Linear Anionic Group BO 2 –100An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Recent Development of Sn II , Sb III ‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence130Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning125Chain‐like [S x ] ( x =2–6) Units Realizing Giant Birefringence with Transparency in the Near‐Infrared for Optoelectronic Materials53Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides56Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response75Breaking the Inherent Interarrangement of [B3O6] Clusters for Nonlinear Optics with Orbital Hybridization Enhancement142Advances in Solid-State Nonlinear Optical Materials: From Fundamentals to Applications61“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Cs 3 In(In 4 Se 7 )(P 2 Se 6 ): A Multi‐Chromophore Chalcogenide with Excellent Nonlinear Optical Property Designed by Group Grafting55Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80Covalently bonded fluorine optimizing deep-ultraviolet nonlinear optical performance of fluorooxoborates56Review on birefringence in borates based on birefringence-active functional groups and arrangements57Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups61Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109Vacuum ultraviolet second-harmonic generation in NH4B4O6F crystal73

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    New Journal of Chemistry · 2018-01-01

    Yilimiranmu Rouzhahong, Mamatrishat Mamat, Baoxia Mu, Qian Wang

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  40. NH 4 B 11 O 16 (OH) 2 : a new ammonium borate with wavy-shaped polycyclic 2∞[B 11 O 16 (OH) 2 ] layers

    New Journal of Chemistry · 2018-01-01

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  41. PbTeGeO 6 : polar rosiaite-type germanate featuring a two dimensional layered structure

    Dalton Transactions · 2018-01-01

    Zhen Jia, Xingxing Jiang, Zheshuai Lin, Mingjun Xia

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  42. Perfect balance harmony in Ba 2 NO 3 (OH) 3 : a beryllium-free nitrate as a UV nonlinear optical material

    Chemical Communications · 2018-01-01

    Xuehua Dong, Ling Huang, Qing‐Yu Liu, Hongmei Zeng, Zhien Lin, Dingguo Xu, Guohong Zou

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  43. RbSe 3 B 2 O 9 (OH) and CsSe 3 B 2 O 9 (OH): one dimensional boroselenite-based anionic frameworks with second harmonic generation properties

    Dalton Transactions · 2018-01-01

    Jian‐Han Zhang, Qibing Wang, Chun-Le Chen, Ju-Xiang Luo, Chun‐Li Hu, Jun‐Ling Song, Jiang‐Gao Mao

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  44. Structural insights into T 2 -cluster-containing chalcogenides with vertex-, edge- and face-sharing connection modes of NaQ 6 ligands: Na 3 ZnM III Q 4 (M III = In, Ga; Q = S, Se)

    Dalton Transactions · 2018-01-01

    Ruijiao Chen, Xiaowen Wu, Zhi Su

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  45. The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge

    Chemical Communications · 2018-01-01

    Miriding Mutailipu, Min Zhang, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  46. Cation‐Tuned Synthesis of Fluorooxoborates: Towards Optimal Deep‐Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie · 2018-01-10

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  47. Cation‐Tuned Synthesis of Fluorooxoborates: Towards Optimal Deep‐Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2018-01-10

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  48. A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds

    Inorganic Chemistry · 2018-01-17

    Qun Jing, Guang Yang, Zhaohui Chen, Xiaoyu Dong, Yunjing Shi

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  49. From AgGaS2 to Li2ZnSiS4: Realizing Impressive High Laser Damage Threshold Together with Large Second-Harmonic Generation Response

    Chemistry of Materials · 2018-01-17

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

    Chemistry of Materials · 2018-01-18

    Min Zhang, Cong Hu, Tushagu Abudouwufu, Zhihua Yang, Shilie Pan

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