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RESEARCH ARTICLE · Matter · 2023

An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence

Jie Zhang, Chengfa Wu, Hongsheng Shi, Congwei Xie, Zhihua Yang, Shilie Pan

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An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringenceOriginalEnhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1K 5 [B 3 O 3 F 4 (OH)] 2 (NO 3 ): the first hydroxyfluorooxoborate-nitrate with a short ultraviolet cutoff edge and large birefringence18Mg 2 Pb 2 Si 2 O 7 F 2 : a new lead-containing alkali earth metal silicate fluoride with a short cutoff edge2Recent progress in borate-based short-wavelength nonlinear optical crystals with boron–oxygen skeleton modification28Stereochemically active lone-pair-driven giant enhancement of birefringence from three-dimensional CsZn 4 Ga 5 Se 12 to two-dimensional CsZnAsSe 319Optical and femtosecond laser-induced damage-related properties of Ta2O5-based oxide mixtures10Target-Oriented Synthesis of Borate Derivatives Featuring Isolated [B3O3] Six-Membered Rings as Structural Features20Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells4From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra2A survey of stereoactive oxysalts for linear and nonlinear optical applications40Three Borates Belonging to the A(I)7Ae(II)Re(III)2B15O30 Family as Promising Nonlinear Optical Crystals12Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge12A prediction-driven database to enable rapid discovery of nonlinear optical materials46Vanadate Crystals with an Enhanced Birefringence and a Broadened Transparency Spectrum through Controlled [VO3]∞ Chain Arrangements and Alkali Metal Cation Introduction4PbTeB 4 O 9 : a lead tellurium borate with unprecedented fundamental building block [B 4 O 10 ] and large birefringence12K 2 RbB 8 PO 16 : A Borophosphate with Moderate Birefringence and Deep-Ultraviolet Transmission10Exploration of antimony( iii ) oxyhalides via single-site substitution in quest of large birefringence10Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening4Syntheses, structures and characterization of noncentrosymmetric MZnPO 4 (M = K, NH 4 )4Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides8Synthesis, structures and properties of two new nitrate optical materials: Rb3ZnNO3Cl4 and Rb5Na(NO3)4Cl24Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80The Birefringence Modulation in Short‐Wave Ultraviolet Sulfates with Functional π‐Conjugated Cations and Polymerized Heteroleptic Tetrahedral Anions18Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides21Mixed-anion square-pyramid [SbS3I2] units causing strong second-harmonic generation intensity and large birefringence8Wide-Band Gap Binary Semiconductor P3N5 with Highly Anisotropic Optical Linearity and Nonlinearity3A perspective on deep-ultraviolet nonlinear optical materials13Vacancy‐Induced Extraordinary Second Harmonic Generation Response for Diamond‐Like Cu3PS49Two Hydroxyfluorooxoborates Achieving Deep‐Ultraviolet Cutoff Edges and Moderate Birefringence by Assembling Multi‐Anionic Groups6A Universal Design Strategy Achieving Large Birefringence and Short Phase‐Matching Capability of Optical Materials via Dissimilating Non‐π‐Conjugated Units6Enhanced Birefringence in Phosphates via “Two Steps in One”: d0 Transition Metal Regulation and Fluorination Synergistic Strategy7DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response5Review on birefringence in borates based on birefringence-active functional groups and arrangements57Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals66Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals8Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges6Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering4From B 3 O 3 (OH) 3 to B 3 O 3 F 3 : Uncovering Series of New Functional Units Based on [BO 2 F] Beneficial for Deep‐Ultraviolet Birefringence1From β-KB3O4F2 to α-KB3O4F2: Phase Transition-Directed Great Changes in Structure and Optical Anisotropy4The design of a non-centrosymmetric structure in sulfates by cation-induced symmetry breaking4Rb 1.87 Cs 1.13 B 8 O 13 (NO 3 ): a new acentric borate-nitrate with two types of three-dimensional interpenetrating lattices1MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction1Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances17Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance2Cation tuning in anionic framework hydroborates: tailored deep-ultraviolet optical crystals with large birefringence1M 3 MoO 4 (HCO 3 ) (M = Rb and Cs): cation-tuned synthesis of two noncentrosymmetric molybdate-carbonates with isolated [MoO 4 ] and [HCO 3 ] groups0Optimizing optical anisotropy in low-dimensional structures via intralayer hydrogen bonding modulation and anionic substitution17新型非线性光学晶体和双折射晶体的研究进展（特邀）4混合阴离子无水无机硼酸盐深紫外非线性光学晶体的研究进展（特邀）4磷属红外非线性光学晶体带隙调控的可能策略（特邀）5K2PbB5P3O17: A Mixed-Coordinated Borophosphate with Enhanced Birefringence Driven by the [B2O5] Unit5Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F4Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13Non-equivalent terminating roles of hydroxyl and fluorine in hydroxy/fluorooxo-borate optical functional materials2[C( NH2 )3] 2SiF6 : Design of Deep Ultraviolet Crystals with Large Birefringence Based on a Fluorination‐Oriented Strategy13Designing High-Performance Short-Wave UV Tellurium-Based Mixed Halides Birefringent Crystals via Halogen Substitution Engineering4Reversal Enhancement of Birefringence by Stereochemically Active Lone Pairs in Sn(II)-Based Mixed Halides0A strategy to achieve giant optical anisotropy via integrating linear pseudohalogen and stereochemical active lone pair cation6La(SO3NH2)2NO3·H2O: synergistic anion engineering of the first rare-earth nitrate sulfamate defying transparency-birefringence-nonlinearity trade-offs in ultraviolet nonlinear optics8Anion-Ordered [B3O5(OH)2] Induced by Crystal Water with Deep Ultraviolet Transparency and Large Birefringence in Boron-Rich Borophosphates4High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems0[C(NH 2 ) 3 ] 2 PO 3 (OH): A Deep-Ultraviolet Birefringent Crystal Enabled by Synergy of π-Conjugated Cations and Heteroleptic Tetrahedra2Novel [BO 2 ] superhalogen module-enabled deep-ultraviolet nonlinear optical material: rational design for tailored birefringence and phase matching0Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4Synergistic dual-modification strategy of π-conjugated cations and tetrahedra: rational design of ultraviolet high-birefringence monofluorophosphates0Targeted hydroxyl fluorination for first-principles design of deep-ultraviolet nonlinear optical crystals: multi-property optimization & chromatic dispersion modulation in Li 2 CsB 7 O 10 F 41Geometric Dilution and Electronic Confinement: Origin and Design of Giant Optical Anisotropy in Crystals with Layered Features1Accelerated Discovery of Fluorophosphates as Deep‐Ultraviolet Nonlinear Optical Materials in the Y–P–O–F System: Unveiling New Composition‐Structure‐Property Rules1Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation0Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2Exceptional Solar‐Blind Birefringence Engineered by Complementary Hydrogen‐Bond Ordering of π‐Conjugated Units0

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  1. Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates

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  2. K 5 [B 3 O 3 F 4 (OH)] 2 (NO 3 ): the first hydroxyfluorooxoborate-nitrate with a short ultraviolet cutoff edge and large birefringence

    Dalton Transactions · 2023

    Luyong Zhang, Shi‐Bin Wang, Fangfang Zhang, Zhihua Yang, Xueling Hou

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  3. Mg 2 Pb 2 Si 2 O 7 F 2 : a new lead-containing alkali earth metal silicate fluoride with a short cutoff edge

    New Journal of Chemistry · 2023

    Zhiyuan Zhang, Lihan Deng, Die Xu, Mei Ying Hu, Zhencheng Wu, Xin Su, Yineng Huang

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  4. Recent progress in borate-based short-wavelength nonlinear optical crystals with boron–oxygen skeleton modification

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  5. Stereochemically active lone-pair-driven giant enhancement of birefringence from three-dimensional CsZn 4 Ga 5 Se 12 to two-dimensional CsZnAsSe 3

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  6. Optical and femtosecond laser-induced damage-related properties of Ta2O5-based oxide mixtures

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    Jiahui Wen, Meiping Zhu, Yingjie Chai, Tianbao Liu, Jun You Shi, Wenyun Du, Jianda Shao

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  7. Target-Oriented Synthesis of Borate Derivatives Featuring Isolated [B3O3] Six-Membered Rings as Structural Features

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  8. Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells

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  9. From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

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  10. Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra

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  11. A survey of stereoactive oxysalts for linear and nonlinear optical applications

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  12. Three Borates Belonging to the A(I)7Ae(II)Re(III)2B15O30 Family as Promising Nonlinear Optical Crystals

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  13. Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge

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  14. A prediction-driven database to enable rapid discovery of nonlinear optical materials

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  15. Vanadate Crystals with an Enhanced Birefringence and a Broadened Transparency Spectrum through Controlled [VO3]∞ Chain Arrangements and Alkali Metal Cation Introduction

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    Jinlei Cheng, Die Xu, Juanjuan Lu, Feng Zhang, Xueling Hou

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  16. PbTeB 4 O 9 : a lead tellurium borate with unprecedented fundamental building block [B 4 O 10 ] and large birefringence

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  17. K 2 RbB 8 PO 16 : A Borophosphate with Moderate Birefringence and Deep-Ultraviolet Transmission

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  18. Exploration of antimony( iii ) oxyhalides via single-site substitution in quest of large birefringence

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  19. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

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  20. Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening

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  21. Syntheses, structures and characterization of noncentrosymmetric MZnPO 4 (M = K, NH 4 )

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  22. Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides

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  23. Synthesis, structures and properties of two new nitrate optical materials: Rb3ZnNO3Cl4 and Rb5Na(NO3)4Cl2

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  24. Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]

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  25. The Birefringence Modulation in Short‐Wave Ultraviolet Sulfates with Functional π‐Conjugated Cations and Polymerized Heteroleptic Tetrahedral Anions

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  27. Mixed-anion square-pyramid [SbS3I2] units causing strong second-harmonic generation intensity and large birefringence

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  31. Two Hydroxyfluorooxoborates Achieving Deep‐Ultraviolet Cutoff Edges and Moderate Birefringence by Assembling Multi‐Anionic Groups

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  36. Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals

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  37. Breaking Boundaries: Giant Ultraviolet Birefringence in Dimension‐Reduced Zn‐Based Crystals

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  38. Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges

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  39. Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering

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  41. From B 3 O 3 (OH) 3 to B 3 O 3 F 3 : Uncovering Series of New Functional Units Based on [BO 2 F] Beneficial for Deep‐Ultraviolet Birefringence

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  43. The design of a non-centrosymmetric structure in sulfates by cation-induced symmetry breaking

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  44. Rb 1.87 Cs 1.13 B 8 O 13 (NO 3 ): a new acentric borate-nitrate with two types of three-dimensional interpenetrating lattices

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  47. Computer‐Aided Development of New Nonlinear Optical Materials

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  48. Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances

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  49. Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance

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  50. Cation tuning in anionic framework hydroborates: tailored deep-ultraviolet optical crystals with large birefringence

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