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RESEARCH PAPER · Chemistry of Materials · 2020

Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F2

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Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F2OriginalFrom centrosymmetric to noncentrosymmetric: intriguing structure evolution in d 10 -transition metal iodate fluorides36Helix-constructed polar rare-earth iodate fluoride as a laser nonlinear optical multifunctional material25Ba(IO3)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence24AGa 3 F 6 (SeO 3 ) 2 (A = Rb, Cs): A New Type of Phase-Matchable Hexagonal Tungsten Oxide Material with Strong Second-Harmonic Generation Responses63High Coordinate Metal Iodate Chlorides with Diverse Structural Motifs and Tunable Birefringence10Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution50A 2 Bi 2 (SeO 3 ) 3 F 2 (A = K and Rb): Excellent Mid-Infrared Nonlinear Optical Materials with Both Strong SHG Responses and Large Band Gaps64Ba 2 [FeF 4 (IO 3 ) 2 ]IO 3 : a promising nonlinear optical material achieved by chemical-tailoring-induced structure evolution8Barium fluoroiodate crystals with a large band gap and birefringence22Centrosymmetric RbSnF 2 NO 3 vs. noncentrosymmetric Rb 2 SbF 3 (NO 3 ) 254Na 7 (IO 3 )(SO 4 ) 3 : the first noncentrosymmetric alkaline-metal iodate-sulfate with isolated [IO 3 ] and [SO 4 ] units28NaGaI 3 O 9 F: a new alkali metal gallium iodate combined with IO 3 − and IO 3 F 2− units16Pressure-dependent modifications in the optical and electronic properties of Fe(IO 3 ) 3 : the role of Fe 3d and I 5p lone–pair electrons15Unexpected aliovalent cation substitution between two NLO materials LiBa 3 Bi 6 (SeO 3 ) 7 F 11 and Ba 3 Bi 6.5 (SeO 3 ) 7 F 10.5 O 0.518Order and Disorder: Toward the Thermodynamically Stable α-BaMoO2F4 from the Metastable Polymorph31Titanium Iodates with a Second-Harmonic-Generation Response8Cd3(IO3)(IO4)F2·0.1CdO: A Nonlinear-Optical Crystal with the Introduction of Fluoride into Iodate Containing Both [IO3]− and [IO4]3– Groups18A New Anhydrous Polar Rare-Earth Iodate Fluoride, Ce(IO3)2F2, Exhibiting a Large Second-Harmonic-Generation Effect and Improved Overall Performance35CsZrF4(IO3): The First Polar Zirconium Iodate with cis-[ZrO2F6] Polyhedra Inducing Optimized Balance of Large Band Gap and Second Harmonic Generation47Sr2Nb6O13F8·4H2O and Sr3Nb2O2F12·2H2O: A Variant of Three-Dimensional Tungsten Bronze and a Polar Molecular Oxide Fluoride17Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction15A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation50Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]10Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in K 2 TGe 3 S 8 (T = Co, Fe)25Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu, Mn)0Synthesis, Crystal Structure, and Nonlinear Optical Property of an Anhydrous Sulfate KTb(SO4)216An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution73An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution10Cd3(PO4)(TePO6): A Novel Cadmium Tellurite‐Phosphate featuring a {[TePO6]3−}∞ Chain15Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)8Chemical substitution – oriented design of a new polar PbFIO3 achieving a balance between large second-harmonic generation response and wide band gap16M4O(IO3)3(I3O7F3)BF4 (M = Pb, Sr): Promising Nonlinear Optical Materials Featuring the Unprecedented Windmill-Shaped [I3O7F3]2– Polyfluoroiodate Anion12From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence53Two molybdenyl carbonates with different dimensional structures exhibiting huge differences in band gaps7Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)27Complex coordinated functional groups: A great genes for nonlinear optical materials64Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties6A 2 P 2 S 6 (A = Ba and Pb): a good platform to study the polymorph effect and lone pair effect to form an acentric structure28Cd 2 (IO 3 )(PO 4 ) and Cd 1.62 Mg 0.38 (IO 3 )(PO 4 ): metal iodate-phosphates with large SHG responses and wide band gaps28Cs 2 VOF 4 (IO 2 F 2 ): Rationally designing a noncentrosymmetric early-transition-metal fluoroiodate24Metal oxyhalides: an emerging family of nonlinear optical materials124Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)59First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F21Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties12General relationship between the band-gap energy and iodine-oxygen bond distance in metal iodates15NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps12A new birefringent material, HfF2(IO3)2, with a large birefringence and improved overall performances achieved by the integration of functional groups19ZrF2(IO3)2 and RbGaF3(IO3): Two Promising Birefringent Crystals Featuring 1D Metal-Fluoride Cationic Chains and Wide Bandgaps22Synthesis and Crystal Structure of Fluoride K2(Ta0.9I0.1)F7 with the Micro-Isomorphic Substitution in the Ta Cationic Position0d6versus d10, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of K2TGe3Ch8 (T = Fe, Cd; Ch = S, Se)18A non-centrosymmetric chalcohalide synthesized through the combination of chemical tailoring with aliovalent substitution12AIO3·H6TeO6 (A = NH4+, Rb+): Two telluric acid and iodate Co-crystalline compounds with second harmonic generation response4KNa 2 La 2 (BO 3 ) 3 : a shortite-type lanthanide borate exhibiting strong nonlinear optical activity induced by isolated [BO 3 ] triangles and distorted [LaO 9 ] polyhedra26New layered nonlinear optical iodate Cs 3 Ta(IO 3 ) 8 : topology-symmetry analysis and structure prediction6Recent advances in F-containing iodate nonlinear optical materials6Growth and Optical Properties of Large-Sized NaVO2(IO3)2(H2O) Crystals for Second-Harmonic Generation Applications12C(NH2)3(I3O8)(HI3O8)(H2I2O6)(HIO3)4·3H2O: An Unprecedented Asymmetric Guanidinium Polyiodate with a Strong Second-Harmonic-Generation Response and a Wide Band Gap16CsHfF4(IO3): A Hafnium Iodate Exhibiting a Strong Second-Harmonic-Generation Effect and a Wide Band Gap Achieved by Mixed-Ligand Acentric Coordination8Alignment of Λ-Shaped Basic Building Units to Construct One New KMoO3(IO3) Polar Polymorph11A review on the advancements in the characterization of the high-pressure properties of iodates44Nonlinear optical crystals KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2 with new Pb-centered nitrogen-halide polyhedrons obtained by the halide anionic substitution4Designing a Strong Second-Harmonic Generation Polar Iodate by the Structure-Directing Properties of the “Tumbler-like” [Zn(IO3)(I2O5(OH))] Polyanions20A selenite containing unusual [Ga2F(Se2O5)4(HSeO3)2]5- clusters with the polarization ‘lighted’ by F− anions15Single-Crystalline Li2Sn(IO3)6 Microwires: Combining Optical-Waveguiding and Frequency-Doubling Functions5ASn(C10H12N2O8)Cl·H2O (A = K, Rb): Nonlinear optical crystals with new distorted Sn(IV)-centered nitrogen-oxygen-chloride polyhedron and wide band gaps6LiGa(IO3)4: An Excellent NLO Material with Unprecedented 2D [Ga(IO3)4]∞− Layer Synthesized by Aliovalent Substitution20Synthesis and Structure of a New Iodate Cs5[Sc2(IO3)9](IO3)2 with a Complex Framework Based on the Condensation of [Sc(IO3)6] Building Blocks4Optically Anisotropic Mixed-Metal Fluoroiodate Ba2[GaF5(IO3F)] with a Wide Optical Transparent Window and a Moderate Birefringence6NaMoO 3 (IO 3 )(H 2 O): water molecule introduction induces strong second harmonic generation response, widened band gap and large anisotropy8Chiral and Polar Duality Design of Heteroanionic Compounds: Sr18Ge9O5S31 Based on [Sr3OGeS3]2+ and [Sr3SGeS3]2+ Groups20(C(NH2)3)2(I2O5F)(IO3)(H2O) and C(NH2)3IO2F2: Two Guanidine Fluorooxoiodates with Wide Band Gap and Large Birefringence20Explorations of highly birefringent materials in the vanadium oxyfluoride–iodate system by fluoride ion modulation8From NaGa(IO3)3F to NaGa(IO3)2F2 and NaGa(IO3)4: The Effects of Chemical Substitution between F– Anions and IO3– Groups on the Structures and Properties of Gallium Iodates13Designing Strong Polarity and High Configurational Entropy Flexible Units toward Excellent Ultraviolet Nonlinear Optical Materials42Diversity of [M(IO3)6] Building Blocks in Iodate Families and the New Trigonal Polymorph of Cs2HIn(IO3)64Diversity of fundamental building blocks [M(IO3)6] in iodate families and new trigonal polymorph of Cs2HIn(IO3)60Rational Design of Novel Polar Nonlinear Optical Materials in Alkali Metal Rare Earth Iodates5SbO(OH)2(IO3): The First Polar Sb5+‐Iodate with a Strong Second‐Harmonic Generation Response and a Wide Bandgap8Novel antimony-based mixed halides exhibiting an excellent SHG response and a broad transmission range20K 2 Na(I 3 O 8 ) 3 : a promising mid-infrared birefringent material with two different structures of octaoxotriiodate( v ) polyanions1Potassium Tetraiodatoiodate(III) Iodate(V): A Nonlinear Optical Crystal with Exceptional Second‐Harmonic Generation and Full‐Wavelength Phase Matching19Potassium Tetraiodatoiodate(III) Iodate(V): A Nonlinear Optical Crystal with Exceptional Second‐Harmonic Generation and Full‐Wavelength Phase Matching0Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence54Metal Chloride‐Iodate Nonlinear Optical Materials via Direct Chlorination of Centrosymmetric Metal Iodate Crystals0Ce-centered polyhedral arrangement pattern and optical performance in Ce-based nonlinear optical materials3Recent achievements of d0 transition-metal-based oxyfluorides: Crystal chemistry and application in second-order NLO materials10Ag(Te 2 O 3 )(PO 4 ): Linear and Nonlinear Optical Properties of a Noncentrosymmetric Phosphotellurite with P–O–Te Connection1From Ba[Sn(IO 3 ) 6 ] to Ba[Sn(IO 3 ) 4 F 2 ]: fluoride-ion-driven enhancement of birefringence and band gap1A Polar Cerium Iodate Ce 2 (IO 3 ) 6 (H 2 O) with a Strong Second-Harmonic Generation Response in Trivalent Ce-Based Materials1LiMn(IO 3 ) 3 : A Noncentrosymmetric Iodate Synthesized by Polyhedral Volume Ratio Modulation0

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  1. From centrosymmetric to noncentrosymmetric: intriguing structure evolution in d 10 -transition metal iodate fluorides

    Chemical Communications · 2020-01-01

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  2. Helix-constructed polar rare-earth iodate fluoride as a laser nonlinear optical multifunctional material

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  3. Ba(IO3)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence

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  4. AGa 3 F 6 (SeO 3 ) 2 (A = Rb, Cs): A New Type of Phase-Matchable Hexagonal Tungsten Oxide Material with Strong Second-Harmonic Generation Responses

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  5. High Coordinate Metal Iodate Chlorides with Diverse Structural Motifs and Tunable Birefringence

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  6. Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution

    Chemistry of Materials · 2020-07-24

    Q. Huang, Chun‐Li Hu, Bing‐Ping Yang, Ru‐Ling Tang, Jin Chen, Zhi Gang Fang, Bingxuan Li, Jiang‐Gao Mao

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  7. A 2 Bi 2 (SeO 3 ) 3 F 2 (A = K and Rb): Excellent Mid-Infrared Nonlinear Optical Materials with Both Strong SHG Responses and Large Band Gaps

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    Shuangshuang Shi, Chensheng Lin, Guangsai Yang, Liling Cao, Bingxuan Li, Tao Yan, Min Luo, Ning Ye

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  8. Ba 2 [FeF 4 (IO 3 ) 2 ]IO 3 : a promising nonlinear optical material achieved by chemical-tailoring-induced structure evolution

    Chemical Communications · 2021-01-01

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  9. Barium fluoroiodate crystals with a large band gap and birefringence

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  10. Centrosymmetric RbSnF 2 NO 3 vs. noncentrosymmetric Rb 2 SbF 3 (NO 3 ) 2

    Inorganic Chemistry Frontiers · 2021-01-01

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  11. Na 7 (IO 3 )(SO 4 ) 3 : the first noncentrosymmetric alkaline-metal iodate-sulfate with isolated [IO 3 ] and [SO 4 ] units

    Chemical Communications · 2021-01-01

    Mengmeng Ding, Hongwei Yu, Zhanggui Hu, Jiyang Wang, Yicheng Wu

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  12. NaGaI 3 O 9 F: a new alkali metal gallium iodate combined with IO 3 − and IO 3 F 2− units

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  13. Pressure-dependent modifications in the optical and electronic properties of Fe(IO 3 ) 3 : the role of Fe 3d and I 5p lone–pair electrons

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  14. Unexpected aliovalent cation substitution between two NLO materials LiBa 3 Bi 6 (SeO 3 ) 7 F 11 and Ba 3 Bi 6.5 (SeO 3 ) 7 F 10.5 O 0.5

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  15. Order and Disorder: Toward the Thermodynamically Stable α-BaMoO2F4 from the Metastable Polymorph

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  16. Titanium Iodates with a Second-Harmonic-Generation Response

    Inorganic Chemistry · 2021-03-29

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  17. Cd3(IO3)(IO4)F2·0.1CdO: A Nonlinear-Optical Crystal with the Introduction of Fluoride into Iodate Containing Both [IO3]− and [IO4]3– Groups

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  18. A New Anhydrous Polar Rare-Earth Iodate Fluoride, Ce(IO3)2F2, Exhibiting a Large Second-Harmonic-Generation Effect and Improved Overall Performance

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  19. CsZrF4(IO3): The First Polar Zirconium Iodate with cis-[ZrO2F6] Polyhedra Inducing Optimized Balance of Large Band Gap and Second Harmonic Generation

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  20. Sr2Nb6O13F8·4H2O and Sr3Nb2O2F12·2H2O: A Variant of Three-Dimensional Tungsten Bronze and a Polar Molecular Oxide Fluoride

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  21. Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction

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  22. A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation

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  23. Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]

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  24. Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in K 2 TGe 3 S 8 (T = Co, Fe)

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  25. Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu, Mn)

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  26. Synthesis, Crystal Structure, and Nonlinear Optical Property of an Anhydrous Sulfate KTb(SO4)2

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  27. An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution

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  29. Cd3(PO4)(TePO6): A Novel Cadmium Tellurite‐Phosphate featuring a {[TePO6]3−}∞ Chain

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  30. Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)

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  31. Chemical substitution – oriented design of a new polar PbFIO3 achieving a balance between large second-harmonic generation response and wide band gap

    Scripta Materialia · 2021-10-22

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  32. M4O(IO3)3(I3O7F3)BF4 (M = Pb, Sr): Promising Nonlinear Optical Materials Featuring the Unprecedented Windmill-Shaped [I3O7F3]2– Polyfluoroiodate Anion

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  33. From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence

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  34. Two molybdenyl carbonates with different dimensional structures exhibiting huge differences in band gaps

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  35. Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2

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  36. Complex coordinated functional groups: A great genes for nonlinear optical materials

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  37. Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties

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  38. A 2 P 2 S 6 (A = Ba and Pb): a good platform to study the polymorph effect and lone pair effect to form an acentric structure

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  39. Cd 2 (IO 3 )(PO 4 ) and Cd 1.62 Mg 0.38 (IO 3 )(PO 4 ): metal iodate-phosphates with large SHG responses and wide band gaps

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  40. Cs 2 VOF 4 (IO 2 F 2 ): Rationally designing a noncentrosymmetric early-transition-metal fluoroiodate

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  41. Metal oxyhalides: an emerging family of nonlinear optical materials

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  42. Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)

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  43. First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F2

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  44. Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

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  45. General relationship between the band-gap energy and iodine-oxygen bond distance in metal iodates

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  46. NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps

    Inorganic Chemistry · 2022-07-21

    Jianlong Huang, Fengjiao Guo, Zhiyong Guo, Jianbang Chen, Bin Dai, Feng Yu

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  47. A new birefringent material, HfF2(IO3)2, with a large birefringence and improved overall performances achieved by the integration of functional groups

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    Yu Huang, Zhi Gang Fang, Bing‐Ping Yang, Xueying Zhang, Jiang‐Gao Mao

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  48. ZrF2(IO3)2 and RbGaF3(IO3): Two Promising Birefringent Crystals Featuring 1D Metal-Fluoride Cationic Chains and Wide Bandgaps

    Inorganic Chemistry · 2022-10-26

    Jin Chen, Ke‐Zhao Du

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  49. Synthesis and Crystal Structure of Fluoride K2(Ta0.9I0.1)F7 with the Micro-Isomorphic Substitution in the Ta Cationic Position

    Crystallography Reports · 2022-12-01

    Olga Reutova, Elena L. Belokoneva, Olga V. Dimitrova, Anatoly S. Volkov

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  50. d6versus d10, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of K2TGe3Ch8 (T = Fe, Cd; Ch = S, Se)

    Inorganic Chemistry · 2022-12-27

    Bingheng Ji, Fei Wang, Kui Wu, Bingbing Zhang, Jian Wang

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