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RESEARCH PAPER · Coordination Chemistry Reviews · 2020

Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides

Le Gao, Junben Huang, Siru Guo, Zhihua Yang, Shilie Pan

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Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalidesOriginalExperimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units15Recent Advances in Oxide‐based Nonlinear Optical Materials with Wide Infrared Transparency Beyond 6 μm38Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials95Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20A 3 Mn 2 Sb 3 S 8 (A = K and Rb): a new type of multifunctional infrared nonlinear optical material based on unique three-dimensional open frameworks53Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials47Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Design and synthesis of Ba 3 SiSe 5 with suitable birefringence modulated via M IV atoms in the Ba–M IV –Q (M IV = Si, Ge; Q = S, Se) system3Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)2M 6 PS 5 X (M = Ag, Cu; X = Cl, Br) chalcohalides exhibiting strong nonlinear optical responses and high laser damage resistances9Recent progress in oxychalcogenides as IR nonlinear optical materials79Ternary rare-earth sulfides RE3GaS6 (RE = Ho, Er): Crystal chemistry, second-order nonlinear optical properties and theoretical investigation18High-Performance Second-Harmonic-Generation (SHG) Materials: New Developments and New Strategies323An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives65Recent advances in nonlinear optical rare earth structures63Hg 3 P 2 S 8 : A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold111The application and development of the first principles calculation in nonlinear optical materials1Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials184SnPQ3 (Q = S, Se, S/Se): A Series of Lone-Pair Cationic Chalcogenophosphates Exhibiting Balanced NLO Activity Originating from SnQ8 Units49The Rise of Infrared Nonlinear Optical Pnictides: Advances and Outlooks36Synthesis, structure, and nonlinear optical property of Bi0.33Sb0.67SI1Ca3(TeO3)2(MO4) (M = Mo, W): Mid-Infrared Nonlinear Optical Tellurates with Ultrawide Transparency Ranges and Superhigh Laser-Induced Damage Thresholds46Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals35Metal Chalcohalides: Next Generation Photovoltaic Materials?66Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach14Sn7Br10S2: The First Ternary Halogen‐Rich Chalcohalide Exhibiting a Chiral Structure and Pronounced Nonlinear Optical Properties24Sn7Br10S2: The First Ternary Halogen‐Rich Chalcohalide Exhibiting a Chiral Structure and Pronounced Nonlinear Optical Properties145Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks63LiSrSbS 3 : parallel configurations of lone pair electrons inducing a large birefringence16Metal oxyhalides: an emerging family of nonlinear optical materials124Rational design via dual-site aliovalent substitution leads to an outstanding IR nonlinear optical material with well-balanced comprehensive properties68Wide band gap thiophosphates ASrPS 4 (A = Li, Na, K, Rb, Cs): cation size effect induced successive structural transformation13Quaternary Noncentrosymmetric Rare-Earth Sulfides Ba4RE2Cd3S10 (RE = Sm, Gd, or Tb): A Joint Experimental and Theoretical Investigation17From Cc to P 6 3 mc : Structural Variation in La 3 S 2 Cl 2 [SbS 3 ] and La 3 OSCl 2 [SbS 3 ] Induced by the Isovalent Anion Substitution22Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−115Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach110NaGa3Se5: An Infrared Nonlinear Optical Material with Balanced Performance Contributed by Complex {[Ga3Se5]−}∞ Anionic Network14Enhanced Second-Harmonic-Generation Efficiency and Birefringence in Melillite Oxychalcogenides Sr2MGe2OS6 (M = Mn, Zn, and Cd)97Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials19Organic–Inorganic Hybrid Noncentrosymmetric (Morpholinium) 2 Cd 2 Cl 6 Single Crystals: Synthesis, Nonlinear Optical Properties, and Stability43Crystal Growth and Chirality - Technologies and Applications12Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications114[Cs6Cl][Ga5GeQ12] (Q = S, Se): two novel porous layered chalcohalides exhibiting two-band emission and ion exchange properties6Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2Simple yet extraordinary: Super-polyhedra-built 3D chalcogenide framework of Cs5Ga9S16 with excellent infrared nonlinear optical performance29Ternary AGa5S8 (A = K, Rb, Cs): Promising infrared nonlinear optical materials rationally realized by “one-for-multiple substitution” strategy37Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material19Chalcohalides: A Rising Type of Second‐Order Nonlinear Optical Materials28Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity20γ-P 4 S 3 I 2 : a new metal-free infrared second-order nonlinear optical crystal designed by polymorphism strategy17Recent Advances in Infrared Nonlinear Optical Crystal7AgIn 5 Se 8 : a defect diamond-like non-linear optical selenide21An overview of Mg-based IR nonlinear optical materials22LaAeAl 3 S 7 (Ae = Ca, Sr): Cairo pentagonal layered thioaluminates achieving a good balance between a strong second harmonic generation response and a wide bandgap23Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units1MB 3 P 2 S 10 (M = Rb, Cs): two new alkali metal thioboratephosphates with [B 6 P 4 S 20 ] T3-supertetrahedra2Nitrides: a promising class of nonlinear optical material candidates9Searching for silicate nonlinear optical materials by combining calculation and experiment17Polar Phosphorus Chalcogenide Cage Molecules: Enhancement of Nonlinear Optical Properties in Adducts38Polar Phosphorus Chalcogenide Cage Molecules: Enhancement of Nonlinear Optical Properties in Adducts1Recent progress in the design of IR nonlinear optical materials by partial chemical substitution: Structural evolution and performance optimization133Rational Design of a Rare‐Earth Oxychalcogenide Nd3[Ga3O3S3][Ge2O7] with Superior Infrared Nonlinear Optical Performance64Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides12Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48Shooting mid-infrared nonlinear optical materials with targeted balance performances in ternary d0-transition metal oxides through first-principles13Comprehensive review on multiple mixed-anion ligands, physicochemical performances and application prospects in metal oxysulfides32Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Synthesis, Structure, and optical properties of Y3GaGe0.5S7: A new member in the polar R3MTQ7 family4Recent advances in IR nonlinear optical chalcogenides with well-balanced comprehensive performance56From Centrosymmetry to Noncentrosymmetry: Precise Structural Regulation and Characterization on ZnHPO3·2H2O Polymorphs13Halide-Induced Band Gap Enhancement from Ba2SnSe4 to KBa2SnSe4Cl2New nonlinear opportunities in the ultraviolet17Nanostructured Metal Chalcohalide Photocatalysts: Crystal Structures, Synthesis, and Applications34A ll HgM IV S 4 (A ll = Sr, Ba, M IV = Si, Ge): A Series of Materials with Large Second Harmonic Generation Response and Wide Band Gaps27A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance58Na 6 Mg 3 P 4 S 16 and RbMg 2 PS 4 Cl 2 : two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS 6 ] and [MgS x Cl 6− x ] octahedra4Advances in Solid-State Nonlinear Optical Materials: From Fundamentals to Applications61Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70Simple aliovalent cation substitution to induce strong optical anisotropy enhancement in a rare thioantimonate( v ) family3Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides8Recent advances and future perspectives on rare-earth-based nonlinear optical materials with π-conjugated [XO3] (X = B, C, N) units66K2HgGe3Se8: A Quaternary Hg-Based Selenide with Nonlinear Optical Properties6Recent progress in nonlinear optical molybdenum/tungsten tellurites: Structures, crystal growth and characterizations34Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Hg4InS2Cl5: Achieving Giant Optical Anisotropy by Introducing Well‐Aligned Linear [Hg2S2] Units14Evaluation of microscopic origins of optical responses: based on rigorous atomic space tessellating6Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances17BaAs 2 : an arsenide with giant second harmonic generation enabled by interesting As–As bonds1Exploring new horizons in mid-to-far infrared nonlinear optical crystals: the significant potential of trigonal pyramidal [TeS 3 ] 2− functional units18AI2Mg3Ga12S22 (AI = K, Rb): T2-type supertetrahedra coupled with [MgS6] octahedra for designing wide-band gap infrared nonlinear optical materials with well-balanced properties16Accelerating Discovery of Infrared Nonlinear Optical Materials with High Lattice Thermal Conductivity: Combining Machine Learning and First‐Principles Calculations10Cd5As2Br4: A Ternary Arsenide with Nonlinear Optical Property3Origin of Pressure-Induced Nonlinear Optical Property Enhancement in CsGeCl 3 Perovskite: [GeCl 6 ] Octahedron Distortion and Band Gap Closing21Chalcophosphates: A plentiful source of infrared nonlinear optical materials42SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold4Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13Five-Membered [C 5 O 5 ] 2 – Rings as Birefringence-Active Genes for Ultrabirefringent Crystals27Second harmonic generator with an on-chip wavelength division demultiplexer0Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons12ABCQ4型硫属化物红外非线性光学材料的构效关系（特邀）0van der Waals layered CuInP 2 S 6 as infrared nonlinear optical material1Zn 0.7 Hg 0.3 Ga 2 Se 4 : a defect diamond-like selenide with a balanced band gap and nonlinear optical response0Machine Learning for the Prediction of Chalcohalide Energy Band Gaps: A Tool for Identifying New Photovoltaic and Photosensitive Materials1Precise and robust domain engineering based on the Faraday cage effect for thin-film lithium niobate photonics0Studies of Nonlinear Chalcogenide Crystals for the Mid-Ir Range0Achieving phase matching in infrared nonlinear optical crystal Cd3ZnSiS6 via isovalent substitution from Cd4SiS60Salt-Inclusion Rare-Earth Chalcogenides: Exploring Infrared Nonlinear Optical Crystals via a Guest-Framework Modulation Strategy0From AgGaSe2 to MIIGa2Se4 (MII = Zn, Cd): Heterovalent Substitution Creates Ordered Vacancies for Balanced IR-NLO Performance0Influence of antimony on the linear and non- linear optical behavior of Ge-Sb-Se chalcogenide alloys0Borophosphate-based second-order nonlinear optical materials: Advances in structural diversity and optical performance0

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  1. Experimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units

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  2. Recent Advances in Oxide‐based Nonlinear Optical Materials with Wide Infrared Transparency Beyond 6 μm

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  4. Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides

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  5. A 3 Mn 2 Sb 3 S 8 (A = K and Rb): a new type of multifunctional infrared nonlinear optical material based on unique three-dimensional open frameworks

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  6. Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials

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  7. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

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  8. Design and synthesis of Ba 3 SiSe 5 with suitable birefringence modulated via M IV atoms in the Ba–M IV –Q (M IV = Si, Ge; Q = S, Se) system

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  9. Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)

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  10. M 6 PS 5 X (M = Ag, Cu; X = Cl, Br) chalcohalides exhibiting strong nonlinear optical responses and high laser damage resistances

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  11. Recent progress in oxychalcogenides as IR nonlinear optical materials

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  13. High-Performance Second-Harmonic-Generation (SHG) Materials: New Developments and New Strategies

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  17. The application and development of the first principles calculation in nonlinear optical materials

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  18. Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials

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  19. SnPQ3 (Q = S, Se, S/Se): A Series of Lone-Pair Cationic Chalcogenophosphates Exhibiting Balanced NLO Activity Originating from SnQ8 Units

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  24. Metal Chalcohalides: Next Generation Photovoltaic Materials?

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  36. Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

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  38. Enhanced Second-Harmonic-Generation Efficiency and Birefringence in Melillite Oxychalcogenides Sr2MGe2OS6 (M = Mn, Zn, and Cd)

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  39. Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials

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  43. A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications

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  44. [Cs6Cl][Ga5GeQ12] (Q = S, Se): two novel porous layered chalcohalides exhibiting two-band emission and ion exchange properties

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  45. Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain

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  46. Simple yet extraordinary: Super-polyhedra-built 3D chalcogenide framework of Cs5Ga9S16 with excellent infrared nonlinear optical performance

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  47. Ternary AGa5S8 (A = K, Rb, Cs): Promising infrared nonlinear optical materials rationally realized by “one-for-multiple substitution” strategy

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  48. Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material

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  49. Chalcohalides: A Rising Type of Second‐Order Nonlinear Optical Materials

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  50. Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

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