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RESEARCH PAPER · Chemistry of Materials · 2021

Hg 3 P 2 S 8 : A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold

Yu Chu, Peng Wang, Hao Zeng, Shichao Cheng, Xin Su, Zhihua Yang, Junjie Li, Shilie Pan

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Hg 3 P 2 S 8 : A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage ThresholdOriginalRbPb 8 O 4 Cl 9 : the first alkali metal lead oxyhalide with distorted [PbO 3 Cl 3 ] and [PbOCl 5 ] mixed-anion groups6The Rise of Infrared Nonlinear Optical Pnictides: Advances and Outlooks36Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials128Partial congener substitution induced centrosymmetric to noncentrosymmetric structural transformation and nonlinear optical properties of PbSnSiS413[C 3 N 6 H 7 ] 2 [B 3 O 3 F 4 (OH)]: a new hybrid birefringent crystal with strong optical anisotropy induced by mixed functional units85A 2 Zn 3 P 4 S 13 (A = Rb and Cs): First Infrared Nonlinear Optical Materials with Mixed Thiophosphate Functional Motifs PS 4 and P 2 S 621Ba 2 HgTe 5 : a Hg-based telluride with giant birefringence induced by linear [HgTe 2 ] units17First polar quaternary sulphide CsLiGa 6 S 10 with mixed ordered alkali cations displaying excellent infrared nonlinear optical properties16KAg3Ga8S14: An Mid- and Far-infrared Nonlinear Optical Material Exhibiting High Laser-induced Damage Threshold※3Na 4 Ga 8 S 14 : a Ga-enriched wide band gap ternary alkali-metal sulfide with unique [Ga 12 S 42 ] 12-membered rings2Rational design via dual-site aliovalent substitution leads to an outstanding IR nonlinear optical material with well-balanced comprehensive properties68Two new tellurite halides with cationic layers: syntheses, structures, and characterizations of CdPb 2 Te 3 O 8 Cl 2 and Cd 13 Pb 8 Te 14 O 42 Cl 1418Wide band gap thiophosphates ASrPS 4 (A = Li, Na, K, Rb, Cs): cation size effect induced successive structural transformation13A new salt-inclusion chalcogenide exhibiting distinctive [Cd11In9S26]3− host framework and decent nonlinear optical performances16Pd and octahedra do not get along: Square planar [PdS4] units in non-centrosymmetric La6PdSi2S1419Design of a diamond-like infrared nonlinear optical material LiBS2 with ultra-wide band gap11Optimized Bridgman growth and quality improvement of LiInSe2 crystal by annealing in Li2Se vapor atmosphere12Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)212Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2212Enhanced Second-Harmonic-Generation Efficiency and Birefringence in Melillite Oxychalcogenides Sr2MGe2OS6 (M = Mn, Zn, and Cd)97The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material104The Growth of High-Quality Hexagonal GaTe Nanosheets Induced by ZnO Nanocrystals7Second-Harmonic Generation-Positive Na 2 Ga 2 SiS 6 with a Broad Band Gap and a High Laser Damage Threshold14Heteroanionic Melilite Oxysulfide: A Promising Infrared Nonlinear Optical Candidate with a Strong Second-Harmonic Generation Response, Sufficient Birefringence, and Wide Bandgap65NaBaBS3: 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 Performance9NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps12Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2Mid-infrared nonlinear optical heptachlorodigallate AGa2Cl7 (A = Ga+, In+) with a unique second harmonic generation mechanism induced by monovalent cations17Synthesis, Crystal and Electronic Structures, Nonlinear Optical Properties, and Magnetic Properties of Two Thiophosphates: KInP2S7 and KCrP2S79In Situ Kinetic Observations on Crystal Nucleation and Growth385LiAlS2: A promising infrared frequency-conversion material with ultrawide band gap and high laser-induced damage threshold19AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units152Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap79KREP2Se6 (RE = Sm, Gd, Tb): The First Rare‐Earth Selenophosphates with Remarkable Nonlinear Optical Activities Realized by Synergistic Effect of RE‐ and P‐Based Motifs39A new infrared nonlinear optical material BaZnGeS 4 with a wide band gap and large nonlinear optical response34Ba 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 enlargement7LaAeAl 3 S 7 (Ae = Ca, Sr): Cairo pentagonal layered thioaluminates achieving a good balance between a strong second harmonic generation response and a wide bandgap23MB 3 P 2 S 10 (M = Rb, Cs): two new alkali metal thioboratephosphates with [B 6 P 4 S 20 ] T3-supertetrahedra2Na 6 Sn 3 P 4 S 16 : Sn( ii )-chelated PS 4 groups inspired an ultra-strong SHG response22Quaternary alkaline-earth metal thiophosphate SrAgPS 4 : syntheses, structures, and optical properties9Recent progress on sulfide infrared nonlinear optical materials with large SHG response and wide band gap26Revisiting two thiophosphate compounds constituting d 0 transition metal HfP 2 S 6 and d 10 transition metal α-Ag 4 P 2 S 6 as multifunctional materials for combining second harmonic generation response and photocurrent response12Synthesis, structure and characterization of Cd 2 TeO 3 Cl 2 with unprecedented [Cd 2 O 6 Cl 4 ] octahedral dimers5Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results24Unbiased 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 Chalcogenides48Clamping effect driven design and fabrication of new infrared birefringent materials with large optical anisotropy45The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation6Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Na3SiS3F: A Wide Bandgap Fluorothiosilicate with Unique [SiS3F] Unit and High Laser‐Induced Damage Threshold39Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor13Cs4Zn5P6S18I2: the Largest Birefringence in Chalcohalide Achieved by Highly Polarizable Nonlinear Optical Functional Motifs21Halide-Induced Band Gap Enhancement from Ba2SnSe4 to KBa2SnSe4Cl2Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response75KHg4Ga3S9: A Hg-Based Sulfide with Nonlinear-Optical Activity in the A–MII–MIII–Q (A = Alkali Metal; MII = d10 Metal; MIII = Ga, In; Q = S, Se) System17ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24Mixed Anionic Tetrahedra Guided Design of New Infrared Nonlinear Optical Material Cs 3 Ga 8 S 13 Cl with High Laser‐Induced Damage Threshold26Double alkaline earth metals sulfide SrMgGeS4 with high laser-induced damage threshold and strong second-harmonic generation29Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18Breaking Through the Trade‐Off Between Wide Band Gap and Large SHG Coefficient in Mercury‐Based Chalcogenides for IR Nonlinear Optical Application49ZnGa 2 S 4 : an infrared nonlinear optical material with large second‐harmonic generation response and wide band gap28A 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 Polycations25Na 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 ] octahedra4Noncentrosymmetric Na6Pb3P4S16 and Centrosymmetric K2MIIP2S6 (MII = Mg and Zn) Displaying Multiple Membered-Ring Configurations and Strong Optical Anisotropy10Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80Greatly enhanced optical anisotropy in thiophosphates inspired by rational coupling of tetrahedra and ethane-like [P 2 S 6 ] 4− groups7Hg 3 AsS 4 X (X = Cl and Br): two Hg-based chalcogenides as long-wave infrared nonlinear optical crystals with superior comprehensive performances33Partial substitution with a significant effect: coexistence of a wide band gap and large birefringence in the oxychalcogenide AEGe 2 O 4 Se (AE = Sr and Ba)17Salt-inclusion chalcogenides with d-orbital components: unveiling remarkable nonlinear optical properties and dual-band photoluminescence10Wide band gap selenide infrared nonlinear optical materials A II Mg 6 Ga 6 Se 16 with strong SHG responses and high laser-induced damage thresholds31β -CsHg 2 I 5 , a compound with rare [Hg 2 I 5 ] dimers and large optical anisotropy2Design of Deep-Ultraviolet Zero-Order Waveplate Materials by Rational Assembly of [AlO2F4] and [SO4] Groups9Polysulfide Anions [S x ] 2− ( x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials22Molecular Crystals Constructed by Polar Molecular Cages: A Promising System for Exploring High‐performance Infrared Nonlinear Optical Crystals6Molecular Crystals Constructed by Polar Molecular Cages: A Promising System for Exploring High‐performance Infrared Nonlinear Optical Crystals34KREP 2 S 6 (RE = Sm, Gd, Tb, Dy): A Series of Polar Rare-Earth Thiophosphates with High Laser-Induced Damage Thresholds and Moderate Nonlinear-Optical Responses Synergistically Contributed by Isolated P 2 S 6 Units and {[RE 2 S 15 ] 24– } ∞ Layers8The first Hg-based oxychalcogenide Sr2HgGe2OS6: Achieving balanced IR nonlinear optical properties through synergistic cation and anion substitution28[Rb3BaCl][In8Se14]: Compressed chalcopyrite-type selenide achieved by polycationic substitution strategy toward excellent nonlinear optical property18Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials1β-Pb3P2S8: A new optical crystal with exceptional birefringence effect11High second-order nonlinearity in single-domain tetragonal PMN-PT single crystal10A Congruent-Melt Infrared Nonlinear Optical Crystal Na4SrAs2S83Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy16Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy8Tin chalcohalide Sn 11 (PS 4 ) 4 I 10 obtained from structural-template-oriented synthesis: exhibiting balanced infrared nonlinear optical performance6A wide band gap selenohalide Cs 9 Si 8 Se 20 Cl with unprecedented [CsSe 7 Cl] mixed anionic units2Ca 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 strategy9Structural diversity and photocurrent responses of multi-component chalcogenidometalates8新型非线性光学晶体和双折射晶体的研究进展（特邀）4AI2Mg3Ga12S22 (AI = K, Rb): T2-type supertetrahedra coupled with [MgS6] octahedra for designing wide-band gap infrared nonlinear optical materials with well-balanced properties16Chalcophosphates: A plentiful source of infrared nonlinear optical materials42A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property5From Orthorhombic Cu8GeS6 to Cubic Cu6HgGeS6: Second-Harmonic Generation and Photocurrent Responses7Recent progress in structural design strategies of high-birefringence optical crystals54The Influence of Different Group Distortions on the Structure–Property Relationship of Alkali Metal Thiophosphate0Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation3[HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap12Reactive flux assisted metal oxide–boron–sulfur routine for syntheses of CsRESiS 4 (RE = Sm, Gd–Ho): featuring nonlinear optical activity and wide band gaps5Optimal three-dimensional [Ag 4 P 2 S 6 ]-framework assembly directed by a threefold roto-inversion axis for enhanced birefringence0Harnessing tetrahedral diversity: The path to superior diamond-like IR NLO crystals13Topology-Guided Discovery of BaIn 2 Si 7 P 12 : A Quaternary Diamond-like Framework Phosphide with Giant Second-Harmonic Generation and High Laser-Induced Damage Threshold22Ba 4 CdGa 2 S 6 F 4 : A Chalcohalide Birefringent Crystal with Large Band Gap Designed by the Cation and Anion Cosubstitution Strategy2Mid‐ to Far‐Infrared Nonlinear Optical Crystals: Design Strategies, Structure–Property Relationships and Engineering Prospects0First‐Principles Investigation of the Structural, Electronic, Optical, Elastic, and Thermal Properties of Defect Diamond‐Like Hg 3 P 2 S 80AVP2S7 (A = K, Rb): Dual-Optimized Infrared Nonlinear Optical Thiophosphates via Heterovalent-Substitution-Driven Symmetry Breaking and Reinforced Interlayer Interactions0

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  1. RbPb 8 O 4 Cl 9 : the first alkali metal lead oxyhalide with distorted [PbO 3 Cl 3 ] and [PbOCl 5 ] mixed-anion groups

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  2. The Rise of Infrared Nonlinear Optical Pnictides: Advances and Outlooks

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  3. Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials

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  4. Partial congener substitution induced centrosymmetric to noncentrosymmetric structural transformation and nonlinear optical properties of PbSnSiS4

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  5. [C 3 N 6 H 7 ] 2 [B 3 O 3 F 4 (OH)]: a new hybrid birefringent crystal with strong optical anisotropy induced by mixed functional units

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  6. A 2 Zn 3 P 4 S 13 (A = Rb and Cs): First Infrared Nonlinear Optical Materials with Mixed Thiophosphate Functional Motifs PS 4 and P 2 S 6

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  7. Ba 2 HgTe 5 : a Hg-based telluride with giant birefringence induced by linear [HgTe 2 ] units

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  8. First polar quaternary sulphide CsLiGa 6 S 10 with mixed ordered alkali cations displaying excellent infrared nonlinear optical properties

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  9. KAg3Ga8S14: An Mid- and Far-infrared Nonlinear Optical Material Exhibiting High Laser-induced Damage Threshold※

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  10. 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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  11. Rational design via dual-site aliovalent substitution leads to an outstanding IR nonlinear optical material with well-balanced comprehensive properties

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  12. Two new tellurite halides with cationic layers: syntheses, structures, and characterizations of CdPb 2 Te 3 O 8 Cl 2 and Cd 13 Pb 8 Te 14 O 42 Cl 14

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  13. Wide band gap thiophosphates ASrPS 4 (A = Li, Na, K, Rb, Cs): cation size effect induced successive structural transformation

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  14. A new salt-inclusion chalcogenide exhibiting distinctive [Cd11In9S26]3− host framework and decent nonlinear optical performances

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  15. Pd and octahedra do not get along: Square planar [PdS4] units in non-centrosymmetric La6PdSi2S14

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

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  17. Optimized Bridgman growth and quality improvement of LiInSe2 crystal by annealing in Li2Se vapor atmosphere

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  18. Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2

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  19. Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2

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

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  28. 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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  29. Mid-infrared nonlinear optical heptachlorodigallate AGa2Cl7 (A = Ga+, In+) with a unique second harmonic generation mechanism induced by monovalent cations

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  30. Synthesis, Crystal and Electronic Structures, Nonlinear Optical Properties, and Magnetic Properties of Two Thiophosphates: KInP2S7 and KCrP2S7

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  31. In Situ Kinetic Observations on Crystal Nucleation and Growth

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  32. LiAlS2: A promising infrared frequency-conversion material with ultrawide band gap and high laser-induced damage threshold

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  33. AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units

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  34. Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap

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  35. KREP2Se6 (RE = Sm, Gd, Tb): The First Rare‐Earth Selenophosphates with Remarkable Nonlinear Optical Activities Realized by Synergistic Effect of RE‐ and P‐Based Motifs

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  36. A new infrared nonlinear optical material BaZnGeS 4 with a wide band gap and large nonlinear optical response

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  37. Ba 3 (BS 3 )(PS 4 ): the first alkaline-earth metal thioborate–thiophosphate with strong optical anisotropy originating from planar [BS 3 ] units

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  38. From BPS 4 to AB 3 P 2 S 10 (A = Na, K): cations inducing dimension reduction and bandgap enlargement

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  39. LaAeAl 3 S 7 (Ae = Ca, Sr): Cairo pentagonal layered thioaluminates achieving a good balance between a strong second harmonic generation response and a wide bandgap

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  40. MB 3 P 2 S 10 (M = Rb, Cs): two new alkali metal thioboratephosphates with [B 6 P 4 S 20 ] T3-supertetrahedra

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  41. Na 6 Sn 3 P 4 S 16 : Sn( ii )-chelated PS 4 groups inspired an ultra-strong SHG response

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  42. Quaternary alkaline-earth metal thiophosphate SrAgPS 4 : syntheses, structures, and optical properties

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    Wenhao Xing, Jian Tang, Fei Liang, Chunlan Tang, Jieyun Wu, Wenlong Yin, Bin Kang, Jianguo Deng

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  43. Recent progress on sulfide infrared nonlinear optical materials with large SHG response and wide band gap

    Chinese Journal of Structural Chemistry · 2023-01-01

    Linan Wang, Qi Sun, Junjie Li

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  44. Revisiting two thiophosphate compounds constituting d 0 transition metal HfP 2 S 6 and d 10 transition metal α-Ag 4 P 2 S 6 as multifunctional materials for combining second harmonic generation response and photocurrent response

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    Craig Cropek, Bingheng Ji, Arka Sarkar, Fei Wang, Tajamul Hussain Syed, Wei Wei, Sheng‐Ping Guo, Jian Wang

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  45. Synthesis, structure and characterization of Cd 2 TeO 3 Cl 2 with unprecedented [Cd 2 O 6 Cl 4 ] octahedral dimers

    Dalton Transactions · 2023-01-01

    Linan Wang, Chen Bai, Yingying Kong, Maqsood Iqbal, Yu Chu, Junjie Li

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  46. Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results

    Chemistry of Materials · 2023-01-24

    Wen‐Dong Yao, Xiyue Cheng, Sheng‐Ping Guo, Myung‐Hwan Whangbo, Bohan Ding, Shuiquan Deng

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  47. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

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  48. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

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