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RESEARCH PAPER · Journal of the American Chemical Society · 2018

Designing an Excellent Deep-Ultraviolet Birefringent Material for Light Polarization

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Designing an Excellent Deep-Ultraviolet Birefringent Material for Light PolarizationOriginalBa3(C3N3O3)2: A New Phase of Barium Cyanurate Containing Parallel π-Conjugated Groups as a Birefringent Material Replacement for Calcite62A new barium fluorooxoborate BaB 5 O 8 F· x H 2 O with large birefringence and a wide UV transparency window25A new ultraviolet transparent hydra-cyanurate K 2 (C 3 N 3 O 3 H) with strong optical anisotropy from delocalized π-bonds56A 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 anisotropy47ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences51From 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 crystals26LiO 4 tetrahedra lock the alignment of π-conjugated layers to maximize optical anisotropy in metal hydroisocyanurates44Sr[B(OH) 4 ](IO 3 ) and Li 4 Sr 5 [B 12 O 22 (OH) 4 ](IO 3 ) 2 : two unprecedented metal borate-iodates showing a subtle balance of enlarged band gap and birefringence34Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites35Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li2Na2B2O5 Material with an Unvalued B2O5 Functional Gene284BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff Edge38Transformation of the B–O Units from Corner-Sharing to Edge-Sharing Linkages in BaMBO4 (M = Ga, Al)33β‐CsB9O14: A Triple‐Layered Borate with Edge‐Sharing BO4 Tetrahedra Exhibiting a Short Cutoff Edge and a Large Birefringence30Parallel Alignment of π-Conjugated Anions in Hydroisocyanurates Enhancing Optical Anisotropy25Growth and optical properties of a promising Deep-ultraviolet birefringent crystal Ba2Mg(BO3)236How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates326Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin255Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin33RbNa(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 material69Investigation of 4f‐Related Electronic Transitions of Rare‐Earth Doped ZnO Luminescent Materials: Insights from First‐Principles Calculations38Emergent Deep‐Ultraviolet Nonlinear Optical Candidates327Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43Rb3Na(H2C3N3O3)4·3H2O with Large Birefringence28[Al(H 2 O) 6 ](IO 3 ) 2 (NO 3 ): a material with enhanced birefringence induced by synergism of two superior functional motifs30A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties60Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer29Coordinated regulation on critical physiochemical performances activated from mixed tetrahedral anionic ligands in new series of Sr 6 A 4 M 4 S 16 (A = Ag, Cu; M = Ge, Sn) nonlinear optical materials28Hydroisocyanurates X 2 Y(H 2 C 3 N 3 O 3 ) 4 ·4H 2 O (X = K, Cs; Y = Zn, Cd) with large birefringence stemming from π-conjugated (H 2 C 3 N 3 O 3 ) − anions28PbSrSiO 4 : a new ultraviolet nonlinear optical material with a strong second harmonic generation response and moderate birefringence37RbB 3 O 4 F 2 : a rubidium fluorooxoborate with an unprecedented [B 3 O 5 F 2 ] 3− functionalized unit and a large birefringence37Te 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 new ammonium/alkali-rare earth metal difluorophosphates ALa(PO 2 F 2 ) 4 (A = NH 4 and K) with moderate birefringence and short cutoff edges26PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material121An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses224An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses42Near vacuum-ultraviolet aperiodic oscillation emission of AlN films27An Exceptional Peroxide Birefringent Material Resulting from d–π Interactions100ZnIO3F: 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 Method153LiBa4Ga5Q12 (Q = S, Se): Noncentrosymmetric Metal Chalcogenides with a Cesium Chloride Topological Structure Displaying a Remarkable Laser Damage Threshold32A 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– Units63Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials137Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials30Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113LiGaF2(IO3)2: A mixed-metal gallium iodate-fluoride with large birefringence and wide band gap39In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells135Cs3B3O3F6 with a Deep-Ultraviolet Cutoff Edge and a Suitable Birefringence as the Potential Zero-Order Waveplate Material31Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification80Recent Advances in Oxide‐based Nonlinear Optical Materials with Wide Infrared Transparency Beyond 6 μm38Series of Crystals with Giant Optical Anisotropy: A Targeted Strategic Research139Ba 2 B 7 O 12 F with novel FBB [B 7 O 16 F] and deep-ultraviolet cut-off edge31Giant Optical Anisotropy in the UV‐Transparent 2D Nonlinear Optical Material Sc(IO 3 ) 2 (NO 3 )213Giant 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 Growth209An Antimony(III) Fluoride Oxalate with Large Birefringence45Borates: A Rich Source for Optical Materials1097Sn2B5O9Br as an Outstanding Bifunctional Material with Strong Second‐Harmonic Generation Effect and Large Birefringence84An antimony( iii ) borate with large birefringence exhibiting unwonted [B 5 O 11 ] fundamental building blocks and dimeric [Sb 2 O 6 ] clusters26Ba 4 Ca(B 2 O 5 ) 2 F 2 : π-conjugation of B 2 O 5 in the planar pentagonal layer achieving large second harmonic generation of pyro -borate34K 2 Pb(H 2 C 3 N 3 O 3 ) 4 (H 2 O) 4 : a potential UV nonlinear optical material with large birefringence50Novel noncentrosymmetric polar coordination compounds derived from chiral histidine ligands36Sn 14 O 11 Br 6 : a promising birefringent material with a [Sn 14 O 11 Br 6 ] layer26Finding Short-Wavelength Birefringent Crystals with Large Optical Anisotropy Activated by π-Conjugated [C(NH2)3] Units44Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance44Discovery of NLO Semiorganic (C 5 H 6 ON) + (H 2 PO 4 ) − : Dipole Moment Modulation and Superior Synergy in Solar-Blind UV Region270Expanding the chemistry of borates with functional [BO2]− anions200K5Mg2La3(BO3)6: An Efficient, Deep-Ultraviolet Nonlinear Optical Material70Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals147Li3La2(BO3)3 and Li1.75Na1.25La2(BO3)3: A Great Enhancement in Birefringence Induced by Optimal Arrangement of π-Conjugated [BO3] Units28Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate212Laser-induced color centers in crystals39Achieving Short‐Wavelength Phase‐Matching Second Harmonic Generation in Boron‐Rich Borosulfate with Planar [BO3] Units102Enhancement of band gap and birefringence induced via π -conjugated chromophore with “tail effect”29First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals41CsAB 8 O 12 F 2 ·CsI (A = K + , NH 4 + ): design of two fluorooxoborates with benign layered structures via a salt-inclusion strategy28KF·B(OH) 3 : a KBBF-type material with large birefringence and remarkable deep-ultraviolet transparency33Large optical anisotropy differentiation induced by the anion-directed regulation of structures29Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material43Sc 2 F 2 (B 2 O 5 ): a deep ultraviolet scandium borate fluoride exhibiting large birefringence induced by the synergistic effect of B 2 O 5 and ScO n F 2 groups38High‐Performance Sulfate Optical Materials Exhibiting Giant Second Harmonic Generation and Large Birefringence198Potential 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 Birefringence56LiB5O5F2(OH)4: A new deep-ultraviolet birefringent crystal with [B5O5F2(OH)4] anionic group27The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material105Alkali metal sulfate: A new non-π-conjugated deep-ultraviolet quasi-phase matching crystal27Lone Pair-Driven Enhancement of Birefringence in Polar Alkali Metal Antimony Phosphates45Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species82Double‐Modification Oriented Design of a Deep‐UV Birefringent Crystal Functionalized by [B12O16F4(OH)4] Clusters138Enhancement of Birefringence in Borophosphate Pushing Phase-Matching into the Short-Wavelength Region150NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated [BS3] Units32Cation-anion synergetic interactions achieving tunable birefringence in quasi-one-dimensional antimony(III) fluoride oxalates58Dynamic manipulation of microwave polarization based on anisotropic graphene meta-device28An excellent deep-ultraviolet birefringent material based on [BO2]∞ infinite chains186Deep Ultraviolet-Transparent Materials with Strong Second-Harmonic Response50Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching43BaSb(H2PO2)3Cl2: An excellent UV nonlinear optical hypophosphite exhibiting strong second-harmonic generation response32SbHPO3F: 2D van der Waals Layered Phosphite Exhibiting Large Birefringence32Ba6Zn6(B3O6)6(B6O12): Barium Zinc Borate Contains π-Conjugated [B3O6]3– Anions and [B6O12]6– Anion with Edge-Sharing BO4 Tetrahedra36Achieving effective balance between bandgap and birefringence by confining π-conjugation in an optically anisotropic crystal39Li0.5Na0.5AlB2O4F2: Fluoroaluminoborate with Aligned 1∞[BO2] Chain Induced by Unprecedented [AlO3F3]6− Species Features Enhanced Birefringence29AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units151Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap79LiNaB6O9F2: A Promising UV NLO Crystal Having Fluorine‐Directed Optimal Performances and Double Interpenetrating 3[B6O9F2]∞ Networks33A hybrid halide lead-free pseudo-perovskite with large birefringence37An effective pathway to design and synthesize UV birefringent crystals via rational assembly of π-conjugated [CO 3 ] 2− and [NO 3 ] − triangles32Deep ultraviolet hydrogel based on 2D cobalt-doped titanate54Evaluating refractive index and birefringence of nonlinear optical crystals: Classical methods and new developments45Hydroxyfluorooxoborate (NH 4 )[C(NH 2 ) 3 ][B 3 O 3 F 4 (OH)] for exploring the effects of cation substitution on structure and optical properties26The transformation of a zero-dimensional cluster into a one-dimensional chain structure achieving a dramatically enhanced birefringence in tin( ii )-based oxalates33Bi3+ ions doped double perovskite Ca2MgWO6 phosphor for yellow light emission33Recent Development of Sn II , Sb III ‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence129Chain‐like [S x ] ( x =2–6) Units Realizing Giant Birefringence with Transparency in the Near‐Infrared for Optoelectronic Materials53“Cation Activation”: An Effective Strategy for the Enhancement of Birefringence36Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides56HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap31Improved Birefringence Activated by Tetrahedra Decorated with a Single Linear Unit38Fluorooxoborate Promoting the Exploration of Short-Wavelength Linear and Nonlinear Optical Crystals with Expected Properties and Versatile Structures26Mixed Anionic Tetrahedra Guided Design of New Infrared Nonlinear Optical Material Cs 3 Ga 8 S 13 Cl with High Laser‐Induced Damage Threshold26A Two‐Dimensional Hybrid Perovskite With Heat Switching Birefringence47Designing a Hybrid Perovskite with Enlarged Birefringence and Bandgap for Modulation of Light Polarization32Breaking the Inherent Interarrangement of [B3O6] Clusters for Nonlinear Optics with Orbital Hybridization Enhancement143Rational Design of the Alkali Metal Sn‐Based Mixed Halides with Large Birefringence and Wide Transparent Range44“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80A highly birefringent metal-free crystal assembled by cooperative non-covalent interactions30Crystal clear: unveiling giant birefringence in organic–inorganic cocrystals33HgBr 2 : an easily growing wide-spectrum birefringent crystal38Giant Optical Anisotropy in a Covalent Molybdenum Tellurite via Oxyanion Polymerization43C(NH2)3MoO3(IO3): A Molybdenyl Iodate with Giant Birefringence Designed via a Cation–Anion Synergetic Interaction Strategy36Lithium niobate on insulator – fundamental opto‐electronic properties and photonic device prospects30Enhanced UV Nonlinear Optical Properties in Layered Germanous Phosphites through Functional Group Sequential Construction116Review on birefringence in borates based on birefringence-active functional groups and arrangements57Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals66Halogen Bond Unlocks Ultra‐High Birefringence72Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Functional Modules Map of Unexplored Chemical Space: Guiding the Discovery of Giant Birefringent Materials77Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups61Breaking Performance Barriers in KBe 2 BO 3 F 2 (KBBF) Analogs by Functional Group Self‐Polymerization48Ultra‐High Optical Anisotropy with UV Transmission Achieved by Rational Arrangement of Extended π‐Conjugated Groups45Giant Birefringence Enabled by the Highly Anisotropic Linear IX 2 − (X = Cl, Br) Building Blocks31Bridging the Interlayer Binding to Ordered π‐Conjugated Units for Constructing High‐Performing Light Polarization Crystals48Recent progress in structural design strategies of high-birefringence optical crystals53Research progress and future prospect of chalcogenides with large optical anisotropy45Breaking the Birefringence Barrier in B–O Crystals via B–C π-scaffolding35CsICl 2 : A Record-Birefringent Inorganic Crystal with Ultrawide Infrared Transparency Enabled by Linear Interhalogen ICl 2 – Units36Five-Membered [C 5 O 5 ] 2 – Rings as Birefringence-Active Genes for Ultrabirefringent Crystals27Exceptional Enhancement of Optical Anisotropy Achieved via the Strategy of Combining Rigid Groups with High Symmetry and π‐Conjugated Organic Groups in Hybrid Fluorides33Sulfonated Module Aggregation for Ultrahigh Birefringence in Aqueous-Processable Crystals26

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

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  4. 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

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  31. NaYTe2O7: A new compound with mixed valence of tellurium and large birefringence

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