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RESEARCH PAPER · Chemistry of Materials · 2023

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

Wenqi Jin, Congwei Xie, Xueling Hou, Meng Cheng, Evgenii Tikhonov, Mengfan Wu, Shilie Pan, Zhihua Yang

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From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching WavelengthOriginalA prediction-driven database to enable rapid discovery of nonlinear optical materials46Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures8[Sn 3 OF]PO 4 vs. [Sn 3 F 3 ]PO 4 : enhancing birefringence by breaking the R 3 symmetry and realigning lone pairs12Novel antimony phosphates with enlarged birefringence induced by lone pair cations4Structural characterisation and optical properties of new alkaline earth phosphate CaMg(P 4 O 12 ) and alkaline alumophosphate Cs 3 Al 4 (PO 4 ) 51Design of deep-ultraviolet zero-order waveplate materials using LiB3O5 as the template8UV-Transparent SHG Material Explored in an Alkali Metal Sulfate Selenite System16A perspective on deep-ultraviolet nonlinear optical materials13Two 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 Units6The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound6MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction1Designing a Heteroleptic Tetrahedral Group with an Ultrahigh Polarizability Anisotropy by Optimizing the Bonding Electrons Activity and Their Distribution14Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances17Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1A tri-alkali/alkaline-earth metal fluorophosphate deep-ultraviolet birefringent crystal with coexisting PO 3 F and PO 2 F 24Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy4Li 2 CeRbB 18 O 30 and Li 2 Cs 2 SrB 18 O 30 : promising low-birefringence materials for UV and deep UV zero-order waveplates4M 2 Al 2 Ti(PO 4 ) 4 (M = Rb, Cs): synthesis and optical property investigation of two titanium phosphates with a dissimilar structural configuration2Synthesis, structures, and magnetic properties of alkali metal manganese( iii ) fluorophosphates containing low-dimensional S = 2 spin structures1层状结构深紫外非线性光学晶体研究进展（特邀）2新型非线性光学晶体和双折射晶体的研究进展（特邀）4BaFS: Birefringence Enhanced by the Transformation from Optical Isotropy to Anisotropy via Interlayer Anion Substitution8Highly Polarizable Phosphorus‐Centered Tetrahedra and π‐Conjugated Carbon‐Centered Triangular Moieties Inducing Large Anisotropy and Short‐Wavelength Phase‐Matching23Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13NH4PO3HCH3 and NH4PO3CH2NH3: Two Phosphate Derivatives with Deep-UV Cutoff Edges and Moderate Birefringence1Na3RE(PO4)2 with a Glaserite-Like Structure: The Effect of Cation on Structural Evolution2Enhancement of optical anisotropy from [BF4] units by ligand substitution0[C( NH2 )3] 2SiF6 : Design of Deep Ultraviolet Crystals with Large Birefringence Based on a Fluorination‐Oriented Strategy13Reversal 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 optics8Stepwise Substitution Strategy for Beryllium-Based Selenites with Enhanced SHG Response, Moderate Birefringence, and Short UV Cutoff Edges6Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials5[C(NH 2 ) 3 ] 2 PO 3 (OH): A Deep-Ultraviolet Birefringent Crystal Enabled by Synergy of π-Conjugated Cations and Heteroleptic Tetrahedra2Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4Multifunctional Orthorhombic XB2Mo (X = Sc,Zr,Nb) Transition-Metal Borides: A DFT Investigation of Mechanical Hardness, Thermal Barrier Potential and Optoelectronic Performance0A Strategy for Enhancing the Optical Anisotropy of Phosphates via Tetrahedral Unit Modification0Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit0Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2[CN4H8]SiF6: Fluorination-guided design of deep-UV crystal with large birefringence0

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

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    Congwei Xie, Evgenii Tikhonov, Dongdong Chu, Mengfan Wu, Ivan A. Kruglov, Shilie Pan, Zhihua Yang

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  2. Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures

    Optical Materials · 2023-11-28

    Qun Jing, Menglin Zhu, Lu Li, Xu Ji, Haiming Duan, Henglei Chen, Ming‐Hsien Lee

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  3. [Sn 3 OF]PO 4 vs. [Sn 3 F 3 ]PO 4 : enhancing birefringence by breaking the R 3 symmetry and realigning lone pairs

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  4. Novel antimony phosphates with enlarged birefringence induced by lone pair cations

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    Mei Hu, Jialong Wang, Nuerbiye Tuerhong, Zhiyuan Zhang, Qun Jing, Zhaohui Chen, Yonglei Yang, Ming‐Hsien Lee

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  5. Structural characterisation and optical properties of new alkaline earth phosphate CaMg(P 4 O 12 ) and alkaline alumophosphate Cs 3 Al 4 (PO 4 ) 5

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  6. Design of deep-ultraviolet zero-order waveplate materials using LiB3O5 as the template

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  7. UV-Transparent SHG Material Explored in an Alkali Metal Sulfate Selenite System

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  8. A perspective on deep-ultraviolet nonlinear optical materials

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

    Chemistry - A European Journal · 2024-04-15

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  10. A Universal Design Strategy Achieving Large Birefringence and Short Phase‐Matching Capability of Optical Materials via Dissimilating Non‐π‐Conjugated Units

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  11. The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound

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  12. MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction

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  13. Designing a Heteroleptic Tetrahedral Group with an Ultrahigh Polarizability Anisotropy by Optimizing the Bonding Electrons Activity and Their Distribution

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

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  15. Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics

    Physical Chemistry Chemical Physics · 2024-12-23

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  16. A tri-alkali/alkaline-earth metal fluorophosphate deep-ultraviolet birefringent crystal with coexisting PO 3 F and PO 2 F 2

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  17. Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy

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  18. Li 2 CeRbB 18 O 30 and Li 2 Cs 2 SrB 18 O 30 : promising low-birefringence materials for UV and deep UV zero-order waveplates

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    Xiao-Ming Wang, Zhiyuan Zhang, Juanjuan Lu, Feng Zhang, Shilie Pan

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  19. M 2 Al 2 Ti(PO 4 ) 4 (M = Rb, Cs): synthesis and optical property investigation of two titanium phosphates with a dissimilar structural configuration

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  20. Synthesis, structures, and magnetic properties of alkali metal manganese( iii ) fluorophosphates containing low-dimensional S = 2 spin structures

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  23. BaFS: Birefringence Enhanced by the Transformation from Optical Isotropy to Anisotropy via Interlayer Anion Substitution

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  26. NH4PO3HCH3 and NH4PO3CH2NH3: Two Phosphate Derivatives with Deep-UV Cutoff Edges and Moderate Birefringence

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  27. Na3RE(PO4)2 with a Glaserite-Like Structure: The Effect of Cation on Structural Evolution

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  29. [C( NH2 )3] 2SiF6 : Design of Deep Ultraviolet Crystals with Large Birefringence Based on a Fluorination‐Oriented Strategy

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  30. Reversal Enhancement of Birefringence by Stereochemically Active Lone Pairs in Sn(II)-Based Mixed Halides

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