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RESEARCH PAPER · Coordination Chemistry Reviews · 2016

Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures

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Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structuresOriginalA series of pentanary inorganic supramolecular sulfides (A 3 X)[MB 12 (MS 4 ) 3 ] (A = K, Cs; X = Cl, Br, I; M = Ga, In, Gd) featuring B 12 S 12 clusters54Langasite Family Midinfrared Nonlinear Optical Oxide Materials: Structure, Property, and Applications27Li 3 Ge 3 Se 6 : the first ternary lithium germanium selenide with interesting ∞ [Ge 6 Se 12 ] n chains constructed by ethane-like [Ge 2 Se 6 ] 6− clusters8Na 2 CdGe 2 Q 6 (Q = S, Se): two metal-mixed chalcogenides with phase-matching abilities and large second-harmonic generation responses77Na 6 Si 3 S 8 O: the first example of a sulfide silicate exhibiting unusual tri-polymerized [Si 3 S 8 O] 6− units without S–O bonds8Screening novel candidates for mid-IR nonlinear optical materials from I 3 –V–VI 4 compounds51The first quaternary diamond-like semiconductor with 10-membered LiS 4 rings exhibiting excellent nonlinear optical performances104Two excellent phase-matchable infrared nonlinear optical materials based on 3D diamond-like frameworks: RbGaSn 2 Se 6 and RbInSn 2 Se 639First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides12Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship338Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold51Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal148Synthesis, Crystal Structure and Nonlinear Optical Property of RbHgI319Ba 6 Zn 7 Ga 2 S 16 : A Wide Band Gap Sulfide with Phase-Matchable Infrared NLO Properties110Coexistence of Strong Second Harmonic Generation Response and Wide Band Gap in AZn4Ga5S12 (A=K, Rb, Cs) with 3D Diamond‐like Frameworks65AgGa2PS6: A New Mid‐Infrared Nonlinear Optical Material with a High Laser Damage Threshold and a Large Second Harmonic Generation Response78Rational Design of Deep-Ultraviolet Nonlinear Optical Materials in Fluorooxoborates: Toward Optimal Planar Configuration157New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials245LiGaGe2S6: A Chalcogenide with Good Infrared Nonlinear Optical Performance and Low Melting Point56Effect of Li and NH4 doping on the crystal perfection, second harmonic generation efficiency and laser damage threshold of potassium pentaborate crystals11Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups15Crystal Structure of Electroceramics0Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg 2 GeS 4 and BaAg 2 SnS 468Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 763First principle study of nonlinear optical crystals15Four new quaternary chalcogenides A 2 Ba 7 Sn 4 Q 16 (A = Li, Na; Q = S, Se): syntheses, crystal structures determination, nonlinear optical performances investigation26Na 3 Ca 4 (TeO 3 )(PO 4 ) 3 : a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance30Na 6 Zn 3 MIII2Q 9 (M III = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T 3 -clusters and desirable photoluminescence performances31NaBaM III Q 3 (M III = Al, Ga; Q = S, Se): first quaternary chalcogenides with isolated edge-sharing (MIII2Q 6 ) 6− dimers8Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe 249Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures25Sr 5 ZnGa 6 S 15 : a new quaternary non-centrosymmetric semiconductor with a 3D framework structure displaying excellent nonlinear optical performance60Structural insights into T 2 -cluster-containing chalcogenides with vertex-, edge- and face-sharing connection modes of NaQ 6 ligands: Na 3 ZnM III Q 4 (M III = In, Ga; Q = S, Se)13The first investigation of europium silicate melilite for second-order nonlinear optical application: experimental and theoretical studies29Excitonic spectra in HgGa 2 Se 4 crystals3Li7Cd4.5Ge4Se16 and Li6.4Cd4.8Sn4Se16: Strong Nonlinear Optical Response in Quaternary Diamond‐Like Selenide Networks10Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14145Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se)63Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe59LiGa 2 PS 6 and LiCd 3 PS 6 : Molecular Designs of Two New Mid-Infrared Nonlinear Optical Materials88BaM2As2S6 (M = Cd, Hg): Synthesis, crystal structure, optical and electronic properties16Nonbonding Electrons Driven Strong SHG Effect in Hg2GeSe4: Experimental and Theoretical Investigations60Prediction and Characterization of NaGaS2, A High Thermal Conductivity Mid-Infrared Nonlinear Optical Material for High-Power Laser Frequency Conversion38K2ZnGe3S8: A Congruent-Melting Infrared Nonlinear-Optical Material with a Large Band Gap41Ternary Mixed-Metal Cd4GeS6: Remarkable Nonlinear-Optical Properties Based on a Tetrahedral-Stacking Framework41Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides11Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al, Ga, In) from electronic transitions13V-doping in a potential nonlinear optical material Sr2Nb2O7 for increasing the SHG response: A first-principles study2Adduct-Type IR Nonlinear-Optical Crystal SbI 3 ·(S 8 ) 3 with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold59Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O18Second-order nonlinear optical properties of CuGa In1-Se2 (x = 0.54): Experimental and theoretical investigations4Predicting diamond-like Co-based chalcogenides as unconventional high temperature superconductors7A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances252Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination26BaB2S4: An Efficient and Air-Stable Thioborate as Infrared Nonlinear Optical Material with High Laser Damage Threshold85Recent advances and future perspectives on infrared nonlinear optical metal halides223The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect24Rational Band Design in Metal Chalcogenide Ba6Zn6HfS14: Splitting Orbitals, Narrowing the Forbidden Gap, and Boosting Photocatalyst Properties5A review on the development of infrared nonlinear optical materials with triangular anionic groups38Pb 2 GaF 2 (SeO 3 ) 2 Cl: Band Engineering Strategy by Aliovalent Substitution for Enlarging Bandgap while Keeping Strong Second Harmonic Generation Response178Experimental study on nonlinear−optical property of Ag4P2Se66Ba10Zn7M6Q26: Two New Mid-infrared Nonlinear Optical Crystals with T2 Supertetrahedron 3D Framework11Recent progress on new infrared nonlinear optical materials with application prospect133A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materials78ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction13Ag 7 TaSe 6 : a new noncentrosymmetric selenide with fascinating “three in one” coordination modes and a strong second harmonic generation response13Ba 4 (BS 3 S) 2 S 4 : a new thioborate with unprecedented [BS 3 -S] and [S 4 ] fundamental building blocks19Investigation on two new antimony-based quaternary chalcogenides: Na 6 CdSb 4 S 10 and Na 3 CdSbSe 41Li 2 ZnGeS 4 : a promising diamond-like infrared nonlinear optical material with high laser damage threshold and outstanding second-harmonic generation response43Monoclinic gallium selenide: an AgGaS 2 -type structure variant with balanced infrared nonlinear optical performance43Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K 0.38 Ba 0.81 )Ga 2 Se 495SnGa 2 GeSe 6 , a benign addition to the AMIII2M IV Q 6 family: synthesis, crystal structure and nonlinear optical performance20Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A I GaS 2 to A II Ga 2 S 47Two rare-earth-based quaternary chalcogenides EuCdGeQ 4 (Q = S, Se) with strong second-harmonic generation66Broadening Frontiers of Infrared Nonlinear Optical Materials with π-Conjugated Trigonal-Planar Groups67ASbF3Cl (A = Rb, Cs): Structural Evolution from Centrosymmetry to Noncentrosymmetry16Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies77Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds4Ba10In6Zn7S26-nZnS: An Inorganic Composite System with Interface Phase-Matching Tuned for High-Performance Infrared Nonlinear Optical Materials13Vibrational properties of CdGa2S4 at high pressure8Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide188Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide48Synthesis, Structure, and Characterization of Two Mixed-Cation Quaternary Chalcogenides K2BaSnQ4 (Q = S, Se)19LiGaP 2 O 7 : A Potential UV Nonlinear-Optical Crystal14Ba10In6Zn7S10Se16 and Ba10In6Zn7Se26: Two new infrared nonlinear optical materials with T2 super tetrahedron6Density Functional Theory Investigations of the Optoelectronic Properties of Li2MnGeS4 and Li2CoSnS41Mixed-Anion Inorganic Compounds: A Favorable Candidate for Infrared Nonlinear Optical Materials140Rb7SrY2(B5O10)3: A Rare-Earth Pentaborate with Moderate Second-Harmonic Response and Interesting Phase-Matching Behavior29Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio26AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability76Sn 2 Ga 2 S 5 : A Polar Semiconductor with Exceptional Infrared Nonlinear Optical Properties Originating from the Combined Effect of Mixed Asymmetric Building Motifs81Ba 8 SrPb 24 O 24 Cl 18 : the first alkali-earth metal lead( ii ) oxyhalide with an intriguing multimember-ring layer9Sn2Ga2S5: A Type of IR Nonlinear-Optical Material22Li4HgSn2Se7: The First Second-Order Nonlinear Optical-Active Selenide in the I4–II–IV2–VI7 Diamond-like Family32LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition12Recent advances in photofunctional polymorphs of molecular materials96Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals43Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299Broadband CrOCl Saturable Absorber with a Spectral Region Extension to 10.6 µm33An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study17A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48“Old dog, new tricks”: the lone pair effect inducing divergent optical responses in lead cyanurates containing π-bonds18Syntheses, characterization, and theoretical calculation of Rb2Mg3(P2O7)2 polymorphs with deep-ultraviolet cutoff edges18Rational design of infrared nonlinear optical chalcogenides by chemical substitution287A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties59Ba 6 In 6 Zn 4 Se 19 : a high performance infrared nonlinear optical crystal with [InSe 3 ] 3− trigonal planar functional motifs22Coordinated 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 materials28Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Langasite Family Nonlinear Optical Crystals9Li 2 CdSiS 4 , a promising IR NLO material with a balanced E g and SHG response originating from the effect of Cd with d 10 configuration36Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture33Nonlinear organic–inorganic halide hybrids containing unprecedented linear [MIX 2 ] − coordination units and quasi-two-dimensional lone pairs20Salt-inclusion chalcogenides: an emerging class of IR nonlinear optical materials54Sr 4 Pb 1.5 Sb 5 O 5 Se 8 : a new mid-infrared nonlinear optical material with a moderate SHG response22Strong nonlinear optical effect attained by atom-response-theory aided design in the Na 2 M II MIV2Q 6 (M II = Zn, Cd; M IV = Ge, Sn; Q = S, Se) chalcogenide system27Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material91Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior44Nonlayered CdSe Flakes Homojunctions43A Series of Chalcogenide Borates RE6Ta2MgQB8O26 (RE = Sm, Eu, Gd; Q = S, Se) Featuring a B4O10 Cluster33Data-driven prediction of diamond-like infrared nonlinear optical crystals with targeting performances28(Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template38Molecular Construction from AgGaS 2 to CuZnPS 4 : Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement96Cd4SiQ6 (Q = S, Se): Ternary Infrared Nonlinear Optical Materials with Mixed Functional Building Motifs21Lead 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 Materials55Hexagonal In2Se3: A Defect Wurtzite-Type Infrared Nonlinear Optical Material with Moderate Birefringence Contributed by Unique InSe5 Unit75LiBa4Ga5Q12 (Q = S, Se): Noncentrosymmetric Metal Chalcogenides with a Cesium Chloride Topological Structure Displaying a Remarkable Laser Damage Threshold32Aliovalent-substituted synthesis for a non-centrosymmetric phosphate with enhanced nonlinear-optical response5HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure145Understanding the Linear and Second-Order Nonlinear Optical Properties of UiO-66-Derived Metal–Organic Frameworks: A Comprehensive DFT Study52Functional Chalcogenide Na2HgSn2Se6 and K2MnGe2Se6 Exhibiting Flexible Chain Structure and Intriguing Birefringence Tunability16A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113Pb 18 O 8 Cl 15 I 5 : A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties165Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties29Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects78Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects19Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification79Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations4Recent Advances in Oxide‐based Nonlinear Optical Materials with Wide Infrared Transparency Beyond 6 μm38Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Na4CdGe2S7: A Sodium-Rich Quaternary Wide-Band-Gap Chalcogenide with Two-Dimensional [Ge2CdS7]∞ Layers6Giant 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 )57AMnAs3S6 (A = Cs, Rb): Phase-Matchable Infrared Nonlinear Optical Functional Motif [As3S6]3– Obtained via Surfactant–Thermal Method32

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  4. Na 2 CdGe 2 Q 6 (Q = S, Se): two metal-mixed chalcogenides with phase-matching abilities and large second-harmonic generation responses

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  5. Na 6 Si 3 S 8 O: the first example of a sulfide silicate exhibiting unusual tri-polymerized [Si 3 S 8 O] 6− units without S–O bonds

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  35. The first investigation of europium silicate melilite for second-order nonlinear optical application: experimental and theoretical studies

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  36. Excitonic spectra in HgGa 2 Se 4 crystals

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