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RESEARCH PAPER · Chemistry of Materials · 2018

BaB2S4: An Efficient and Air-Stable Thioborate as Infrared Nonlinear Optical Material with High Laser Damage Threshold

Hao Li, Guangmao Li, Kui Wu, Bingbing Zhang, Zhihua Yang, Shilie Pan

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BaB2S4: An Efficient and Air-Stable Thioborate as Infrared Nonlinear Optical Material with High Laser Damage ThresholdOriginalSynthesis, Growth of Crack-Free Large-Size BaGa4Se7 Crystal, and Annealing Studies30Ba 4 (BS 3 S) 2 S 4 : a new thioborate with unprecedented [BS 3 -S] and [S 4 ] fundamental building blocks19Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)14[Ge2S5(S2)]4−, A NLO‐Active Unit Leading to an Asymmetric Structure Discovered in Li2Cs4Ge2S5(S2)Cl2: An Experimental and Theoretical study18Balanced Second-Order Nonlinear Optical Properties of Adducts CHI3·(S8)3 and AsI3·(S8)3: A Systematic Survey48Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses67Size-Driven Stability of Lanthanide Thiophosphates Grown from an Iodide Flux30Cs2Bi2O(Ge2O7) (CBGO): A Larger SHG Effect Induced by Synergistic Polarizations of BiO5 Polyhedra and GeO4 Tetrahedra73Cs2Bi2O(Ge2O7) (CBGO): A Larger SHG Effect Induced by Synergistic Polarizations of BiO5 Polyhedra and GeO4 Tetrahedra18LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition12Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance172Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance40First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study17A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 462A 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 motifs22Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Hexagonal In2Se3: A Defect Wurtzite-Type Infrared Nonlinear Optical Material with Moderate Birefringence Contributed by Unique InSe5 Unit75Volume Modulation of Nonlinear Optical Properties by Cation Substitution8KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units19HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure145[ABa2Cl][Ga4S8] (A = Rb, Cs): Wide-Spectrum Nonlinear Optical Materials Obtained by Polycation-Substitution-Induced Nonlinear Optical (NLO)-Functional Motif Ordering269Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113AMnAs3S6 (A = Cs, Rb): Phase-Matchable Infrared Nonlinear Optical Functional Motif [As3S6]3– Obtained via Surfactant–Thermal Method32Investigation of the second-order nonlinear optical property of Sr6Sb6S173A review on the recently developed promising infrared nonlinear optical materials103Ba 2 BS 3 Cl and Ba 5 B 2 S 8 Cl 2 : first alkaline-earth metal thioborate halides with [BS 3 ] units21Na 6 MQ 4 (M=Zn, Cd; Q=S, Se): Promising New Ternary Infrared Nonlinear Optical Materials24A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect25Li 4 MgGe 2 S 7 : The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap213Li4MgGe2S7: The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap15The application and development of the first principles calculation in nonlinear optical materials1Polymorphic Pb14O8I12 and Pb7O4I6 oxyhalides featuring unprecedented [O8Pb14] clusters with broad IR transparency20Na+/Ag+ substitution induced birefringence enhancement from AgGaS2 to NaGaS218Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d–d transitions41KEu 2 In 3 B 12 S 13 : a novel type of thioborate featuring B 12 S 12 cluster and unique In 6 S 6 12-membered ring10LaBS 3 revisited: a promising mid-infrared nonlinear optical material34Lanthanide thioborates, an emerging class of nonlinear optical materials, efficiently synthesized using the boron–chalcogen mixture method23Li-Free ternary sulphide Cs 5 Ga 9 S 16 with excellent nonlinear optical performance similar to classic LiGaS 213LiSrSbS 3 : parallel configurations of lone pair electrons inducing a large birefringence16Na 4 Ga 8 S 14 : a Ga-enriched wide band gap ternary alkali-metal sulfide with unique [Ga 12 S 42 ] 12-membered rings2Design of a diamond-like infrared nonlinear optical material LiBS2 with ultra-wide band gap11Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence56Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials19NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated [BS3] Units32Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity20Numerical and Experimental Study on Thermal Damage Induced by Medium—Infrared Laser3Ba 3 (BS 3 )(PS 4 ): the first alkaline-earth metal thioborate–thiophosphate with strong optical anisotropy originating from planar [BS 3 ] units8From BPS 4 to AB 3 P 2 S 10 (A = Na, K): cations inducing dimension reduction and bandgap enlargement7MB 3 P 2 S 10 (M = Rb, Cs): two new alkali metal thioboratephosphates with [B 6 P 4 S 20 ] T3-supertetrahedra2K2CdGe3S8: A New Infrared Nonlinear Optical Sulfide6Unbiased 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-principles13Zn2BS3Br: An Infrared Nonlinear Optical Material with Significant Dual-Property Enhancements Designed through a Template Grafting Strategy20Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap31Ca2Ln(BS3)(SiS4) (Ln = La, Ce, and Gd): Mixed Metal Thioborate‐Thiosilicates as Well‐Performed Infrared Nonlinear Optical Materials29Enhancing second harmonic generation response in infrared nonlinear optical material through Pb substitution: A study of LiPbSiS compound2A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance58[RbSr 3 X][(BS 3 ) 2 ] (X = Cl, Br): two salt-inclusion thioborates with large birefringence and structure transformation from centrosymmetric to asymmetric8A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations25HgBr 2 : an easily growing wide-spectrum birefringent crystal38Polysulfide Anions [S x ] 2− ( x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials22[Na2PbI][Ga7S12]: Combining Diamond-Like Anionic Framework with Polycationic Chain toward Achieving Remarkable Nonlinear Optical Response21Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials1Effects of different groups on phase-matching and SHG in “3+4” Pn materials0Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances17Ca 2 La(MS 4 )(BS 3 ) (M = Ge/Si and Sn/Si): high-performance infrared nonlinear optical materials designed using an atomic site co-occupancy strategy9新型非线性光学晶体和双折射晶体的研究进展（特邀）4Pb 4 O 3 I 2 : A Lead Oxyhalide IR Optical Crystal with an Unprecedented 1 ∞ [O 3 Pb 4 ] Chain Featuring a Wide Transmittance Range and Large Birefringence3Sr2Zn(C3N3O3)2: An Alkaline Earth and d10 Transition Metal Based Ultraviolet Cyanurate with Large Birefringence6BaLa4(SiS4)2(BS3)2: Structurally Ordered Thioborate-Thiosilicate Obtained by Adjusting the Cationic Size2Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials10Cd 7 I 12 Q·As 4 Q n (Q = S, Se; n = 3, 4): In Situ Alteration of Functional Molecules in Polar Metal Inorganic Framework Tailoring High‐Performance Infrared Nonlinear Optical Crystals9ABCQ4型硫属化物红外非线性光学材料的构效关系（特邀）0高性能硫属化物红外非线性光学材料构效关系（特邀）0Discovery of Noncentrosymmetric Sr 3 As 2 S 7 and Sr 3 As 2 Se 2.5 S 4.5 Featuring As 3+ /As 5+ Coordination and Their Strong Nonlinear Optical Response2The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals1The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals0

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  1. Synthesis, Growth of Crack-Free Large-Size BaGa4Se7 Crystal, and Annealing Studies

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  2. Ba 4 (BS 3 S) 2 S 4 : a new thioborate with unprecedented [BS 3 -S] and [S 4 ] fundamental building blocks

    Chemical Communications · 2019-01-01

    Guangmao Li, Junjie Li, Kui Wu, Zhihua Yang, Shilie Pan

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  3. Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)

    New Journal of Chemistry · 2019-01-01

    Le Gao, Ming‐Hsien Lee, Jun Zhang

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  4. [Ge2S5(S2)]4−, A NLO‐Active Unit Leading to an Asymmetric Structure Discovered in Li2Cs4Ge2S5(S2)Cl2: An Experimental and Theoretical study

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  5. Balanced Second-Order Nonlinear Optical Properties of Adducts CHI3·(S8)3 and AsI3·(S8)3: A Systematic Survey

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  6. Two Polar Molybdenum(VI) Iodates(V) with Large Second-Harmonic Generation Responses

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  7. Size-Driven Stability of Lanthanide Thiophosphates Grown from an Iodide Flux

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  8. Cs2Bi2O(Ge2O7) (CBGO): A Larger SHG Effect Induced by Synergistic Polarizations of BiO5 Polyhedra and GeO4 Tetrahedra

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  9. Cs2Bi2O(Ge2O7) (CBGO): A Larger SHG Effect Induced by Synergistic Polarizations of BiO5 Polyhedra and GeO4 Tetrahedra

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  10. LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition

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  11. Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides

    Science China Materials · 2019-10-24

    Junben Huang, Siru Guo, Zhizhong Zhang, Zhihua Yang, Shilie Pan

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  12. Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance

    Angewandte Chemie International Edition · 2019-10-26

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  13. Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance

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  14. First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals

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  15. An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study

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  16. A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 4

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  17. A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties

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  18. Ba 6 In 6 Zn 4 Se 19 : a high performance infrared nonlinear optical crystal with [InSe 3 ] 3− trigonal planar functional motifs

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  19. Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook

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  20. Hexagonal In2Se3: A Defect Wurtzite-Type Infrared Nonlinear Optical Material with Moderate Birefringence Contributed by Unique InSe5 Unit

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  21. Volume Modulation of Nonlinear Optical Properties by Cation Substitution

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  22. KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units

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  23. HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure

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  28. A review on the recently developed promising infrared nonlinear optical materials

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  29. Ba 2 BS 3 Cl and Ba 5 B 2 S 8 Cl 2 : first alkaline-earth metal thioborate halides with [BS 3 ] units

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  31. A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect

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  33. Li4MgGe2S7: The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap

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

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  35. Polymorphic Pb14O8I12 and Pb7O4I6 oxyhalides featuring unprecedented [O8Pb14] clusters with broad IR transparency

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  36. Na+/Ag+ substitution induced birefringence enhancement from AgGaS2 to NaGaS2

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  37. Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d–d transitions

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  38. KEu 2 In 3 B 12 S 13 : a novel type of thioborate featuring B 12 S 12 cluster and unique In 6 S 6 12-membered ring

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  39. LaBS 3 revisited: a promising mid-infrared nonlinear optical material

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  40. Lanthanide thioborates, an emerging class of nonlinear optical materials, efficiently synthesized using the boron–chalcogen mixture method

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  41. Li-Free ternary sulphide Cs 5 Ga 9 S 16 with excellent nonlinear optical performance similar to classic LiGaS 2

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  42. LiSrSbS 3 : parallel configurations of lone pair electrons inducing a large birefringence

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  43. Na 4 Ga 8 S 14 : a Ga-enriched wide band gap ternary alkali-metal sulfide with unique [Ga 12 S 42 ] 12-membered rings

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  44. Design of a diamond-like infrared nonlinear optical material LiBS2 with ultra-wide band gap

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  45. Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence

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

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  47. NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated [BS3] Units

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  48. Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

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

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