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RESEARCH PAPER · Angewandte Chemie International Edition · 2018

SrB 5 O 7 F 3 Functionalized with [B 5 O 9 F 3 ] 6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials

Miriding Mutailipu, Min Zhang, Bingbing Zhang, Liying Wang, Zhihua Yang, Xin Hua Zhou, Shilie Pan

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SrB 5 O 7 F 3 Functionalized with [B 5 O 9 F 3 ] 6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical MaterialsOriginalCs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response129The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge75CaB5O7F3: A Beryllium-Free Alkaline-Earth Fluorooxoborate Exhibiting Excellent Nonlinear Optical Performances192Rational 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 Species56Designing Deep‐UV Birefringent Crystals by Cation Regulation57Sn[B2O3F2]—The First Tin Fluorooxoborate as Possible NLO Material102Expanding Frontiers of Ultraviolet Nonlinear Optical Materials with Fluorophosphates265Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Ba3Mg3(BO3)3F3 polymorphs with reversible phase transition and high performances as ultraviolet nonlinear optical materials470Second-order nonlinear optical crystals with mixed anions250Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice50Rational Design of a LiNbO3-like Nonlinear Optical Crystal, Li2ZrTeO6, with High Laser-Damage Threshold and Wide Mid-IR Transparency Window152Ba2NaClP2O7: Unprecedented Phase Matchability Induced by Symmetry Breaking and Its Unique Fresnoite-Type Structure245Ba 4 Bi 2 (Si 8−x B 4+x O 29 ) ( x = 0.09): a new acentric metal borosilicate as a promising nonlinear optical material53BaB8O12F2: a promising deep-UV birefringent material60Li 4 Na 2 CsB 7 O 14 : a new edge-sharing [BO 4 ] 5− tetrahedra containing borate with high anisotropic thermal expansion52Graphdiyne: A promising nonlinear optical material modulated by tetrahedral alkali-metal nitrides48A high performance perovskite CH 3 NH 3 PbCl 3 single crystal photodetector: benefiting from an evolutionary preparation process55A rich structural chemistry in π-conjugated hydroisocyanurates: layered structures of A 2 B(H 2 C 3 N 3 O 3 ) 4 · n H 2 O (A = K, Rb, Cs; B = Mg, Ca; n = 4, 10) with high ultraviolet transparency and strong optical anisotropy47An energy band engineering design to enlarge the band gap of KTiOPO 4 (KTP)-type sulfates via aliovalent substitution66Li 2 ZnGeS 4 : a promising diamond-like infrared nonlinear optical material with high laser damage threshold and outstanding second-harmonic generation response43Rb 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 chromophores79Y 8 O(OH) 15 (CO 3 ) 3 Cl: an excellent short-wave UV nonlinear optical material exhibiting an infrequent three-dimensional inorganic cationic framework61Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li2Na2B2O5 Material with an Unvalued B2O5 Functional Gene284Lone‐Pair Enhanced Birefringence in an Alkaline‐Earth Metal Tin(II) Phosphate BaSn 2 (PO 4 ) 2130An Amorphous Cobalt Borate Nanosheet-Coated Cobalt Boride Hybrid for Highly Efficient Alkaline Water Oxidation Reaction84Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates450CsSbF 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 Structure432Deep-Ultraviolet Mixed-Alkali-Metal Borates with Induced Enlarged Birefringence Derived from the Structure Rearrangement of the LiB3O545Dislocations that Decrease Size Mismatch within the Lattice Leading to Ultrawide Band Gap, Large Second‐Order Susceptibility, and High Nonlinear Optical Performance of AgGaS2186Prediction 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 Layers99Nitrate nonlinear optical crystals: A survey on structure-performance relationships146Nontoxic KBBF Family Member Zn2BO3(OH): Balance between Beneficial Layered Structure and Layer Tendency81Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin255Giant Enhancement of Second Harmonic Generation Accompanied by the Structural Transformation of 7‐Fold to 8‐Fold Interpenetrated Metal–Organic Frameworks (MOFs)94Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant82Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance172Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance40First-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 stability153Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response47K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold114Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich432(C 3 H 7 N 6 ) + ·2Cl − ·H 2 O: an ultraviolet nonlinear optical crystal with large birefrigence and strong second-harmonic generation78A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties59PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material120Lead 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 Materials55Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O951Enhancement of Second-Order Optical Nonlinearity in a Lutetium Selenite by Monodentate Anion Partial Substitution58ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap57Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions46A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles45New 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 chalcohalides113First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates106K 2 Sb(P 2 O 7 )F: Cairo Pentagonal Layer with Bifunctional Genes Reveal Optical Performance297Salt-Inclusion Chalcogenide [Ba4Cl2][ZnGa4S10]: Rational Design of an IR Nonlinear Optical Material with Superior Comprehensive Performance Derived from AgGaS2134Pb 18 O 8 Cl 15 I 5 : A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties165Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects78In 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 Research140Giant 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 )57α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth210How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction129From silicates to oxonitridosilicates: improving optical anisotropy for phase-matching as ultraviolet nonlinear optical materials47Borates: A Rich Source for Optical Materials1089Sn2B5O9Br as an Outstanding Bifunctional Material with Strong Second‐Harmonic Generation Effect and Large Birefringence84Site preference and the optical thermometry strategy by different temperature response from two sites environment of Mn2+ in K7ZnSc2B15O3075Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Recent advances of oxyfluorides for nonlinear optical applications69M(NH 2 SO 3 ) 2 (M=Sr, Ba): Two Deep‐Ultraviolet Transparent Sulfamates Exhibiting Strong Second Harmonic Generation Responses and Moderate Birefringence142Finding Short-Wavelength Birefringent Crystals with Large Optical Anisotropy Activated by π-Conjugated [C(NH2)3] Units45A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations71Toward 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 Application167Unique Unilateral-Chelated Mode-Induced d–p−π Interaction Enhances Second-Harmonic Generation Response in New Ln3LiMS7 Family41Hydroxyfluorooxoborate 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 Crystals69Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment67Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar Cells67Hydrogen as an energy currency: Encapsulation of inorganic Ga12N12 with alkali metals for efficient H2 adsorption as hydrogen storage materials61Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate212Strong SHG Responses in a Beryllium‐Free Deep‐UV‐Transparent Hydroxyborate via Covalent Bond Modification89Complex coordinated functional groups: A great genes for nonlinear optical materials64Na4B8O9F10: 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 Crystals140Ball milling induced strong polarization electric fields in Cu3B2O6 crystals for high efficiency piezocatalysis90[C 3 N 6 H 7 ] 2 [B 3 O 3 F 4 (OH)]: a new hybrid birefringent crystal with strong optical anisotropy induced by mixed functional units85DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties67Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Au m – x Cu x clusters52Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material44Potential optical functional crystals with large birefringence: Recent advances and future prospects322Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2212The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material104Noncentrosymmetric Rare-Earth Borate Fluoride La2B5O9F3: A New Ultraviolet Nonlinear Optical Crystal with Enhanced Linear and Nonlinear Performance48Lone Pair-Driven Enhancement of Birefringence in Polar Alkali Metal Antimony Phosphates46Promising 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] Clusters139Enhancement 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]∞ layers142Borate particulate photocatalysts for photocatalytic applications: A review127Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials53Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181[Ba2F2][Ge2O3S2]: An Unprecedented Heteroanionic Infrared Nonlinear Optical Material Containing Three Typical Anions47An excellent deep-ultraviolet birefringent material based on [BO2]∞ infinite chains185Deep Ultraviolet-Transparent Materials with Strong Second-Harmonic Response50PbBi(SeO 3 ) 2 F and Pb 2 Bi(SeO 3 ) 2 Cl 3 : Coexistence of Three Kinds of Stereochemically Active Lone-Pair Cations Exhibiting Excellent Nonlinear Optical Properties57Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching43In Situ Kinetic Observations on Crystal Nucleation and Growth385Exploring Short-Wavelength Phase-Matching Nonlinear Optical Crystals by Employing KBe2BO3F2 as the Template95AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units152Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap79Rb 3 B 11 P 2 O 23 : Materials Design of a New Chemically Benign Deep-Ultraviolet Nonlinear Optical Material58Aluminoborates as Nonlinear Optical Materials79Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48NaRb 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 birefringence76Clamping effect driven design and fabrication of new infrared birefringent materials with large optical anisotropy45Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning125From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response75Nonlinear optical inorganic sulfates: The improvement of the phase matching ability driven by the structural modulation41A prediction-driven database to enable rapid discovery of nonlinear optical materials46Breaking the Inherent Interarrangement of [B3O6] Clusters for Nonlinear Optics with Orbital Hybridization Enhancement142Fluorination Strategy Towards Symmetry Breaking of Boron‐centered Tetrahedron for Poly‐fluorinated Optical Crystals70Advances in Solid-State Nonlinear Optical Materials: From Fundamentals to Applications61Fluorination strategy toward chemical and functional modification65Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Toward 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 fluorooxoborates56Assembly of π‐Conjugated [B3O6] Units by Mer‐Isomer [YO3F3] Octahedra to Design a UV Nonlinear Optical Material, Cs2YB3O6F297Review on birefringence in borates based on birefringence-active functional groups and arrangements57Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals66Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109Chalcophosphates: A plentiful source of infrared nonlinear optical materials42

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  34. Rational Design of a LiNbO3-like Nonlinear Optical Crystal, Li2ZrTeO6, with High Laser-Damage Threshold and Wide Mid-IR Transparency Window

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  38. Ba2NaClP2O7: Unprecedented Phase Matchability Induced by Symmetry Breaking and Its Unique Fresnoite-Type Structure

    Journal of the American Chemical Society · 2018-10-12

    Jie Chen, Lin Xiong, Ling Chen, Li‐Ming Wu

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  39. A hydrogen-bonded inorganic-organic network with noncentrosymmetric structure exhibiting second-order nonlinear optical response

    Inorganic Chemistry Communications · 2018-10-23

    Zixuan Chen, Yu‐Ling Wang, Qing‐Yan Liu

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  40. Ba 4 Bi 2 (Si 8−x B 4+x O 29 ) ( x = 0.09): a new acentric metal borosilicate as a promising nonlinear optical material

    Chemical Science · 2018-10-31

    Ru‐Ling Tang, Chun‐Li Hu, Fei‐Fei Mao, Jiang-He Feng, Jiang‐Gao Mao

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  41. Two Lanthanide Borate Chlorides LnB4O6(OH)2Cl (Ln = La, Ce) with Wide Ultraviolet Transmission Windows and Large Second-Harmonic Generation Responses

    Inorganic Chemistry · 2018-11-14

    Fengjiao Guo, Jian Wei Han, Jianian Cheng, Zhihua Yang, Miriding Mutailipu, Shilie Pan

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  42. Structural, optical and piezoelectric investigation on brucinium bromide hydrate non linear optical single crystal for optical parametric oscillators, high-power laser, piezo-sensors and transducers applications

    Journal of Molecular Structure · 2018-11-26

    S. Kandhan, B. Tamil Arasan, Palanichamy Krishnan, S. Aravindhan, S. Srinivasan, S. Gunasekaran

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  43. Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)

    Inorganic Chemistry Frontiers · 2018-12-20

    Ming Wen, Hongping Wu, Shichao Cheng, Jun Sun, Zhihua Yang, Xiaohong Wu, Shilie Pan

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  44. Prediction of MCO [M = S, (Cl2B)3B] Systems with Giant Optical Birefringence and Nonlinearity in the Deep-Ultraviolet Region

    Inorganic Chemistry · 2018-12-20

    Lei Kang, Fei Liang, Zheshuai Lin, Bing Qiang Huang

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  45. BaB8O12F2: a promising deep-UV birefringent material

    Inorganic Chemistry Frontiers · 2018-12-25

    Zhizhong Zhang, Ying Wang, Hao Li, Zhihua Yang, Shilie Pan

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  46. Li 4 Na 2 CsB 7 O 14 : a new edge-sharing [BO 4 ] 5− tetrahedra containing borate with high anisotropic thermal expansion

    Chemical Communications · 2018-12-26

    Miriding Mutailipu, Min Zhang, Hao Li, Xiao Fan, Zhihua Yang, Shifeng Jin, Gang Wang, Shilie Pan

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  47. Graphdiyne: A promising nonlinear optical material modulated by tetrahedral alkali-metal nitrides

    Journal of Molecular Liquids · 2018-12-29

    Xiaojun Li

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  48. A high performance perovskite CH 3 NH 3 PbCl 3 single crystal photodetector: benefiting from an evolutionary preparation process

    Journal of Materials Chemistry C · 2019-01-01

    Zhishuai Yuan, Wei Huang, Shoutao Ma, Gang Ouyang, Wei Hu, Wei Zhang

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  49. A new barium fluorooxoborate BaB 5 O 8 F· x H 2 O with large birefringence and a wide UV transparency window

    Dalton Transactions · 2019-01-01

    Chunmei Huang, Guopeng Han, Hao Li, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  50. A rich structural chemistry in π-conjugated hydroisocyanurates: layered structures of A 2 B(H 2 C 3 N 3 O 3 ) 4 · n H 2 O (A = K, Rb, Cs; B = Mg, Ca; n = 4, 10) with high ultraviolet transparency and strong optical anisotropy

    Dalton Transactions · 2019-01-01

    Xianghe Meng, Fei Liang, Kaijin Kang, Jian Tang, Qian Huang, Wenlong Yin, Zheshuai Lin, Mingjun Xia

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