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RESEARCH PAPER · Chemistry of Materials · 2015

Structural Modulation of Anionic Group Architectures by Cations to Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F (A = K, Rb; T = Zn, Cd) Series

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Structural Modulation of Anionic Group Architectures by Cations to Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F (A = K, Rb; T = Zn, Cd) SeriesOriginalSynthesis and characterization of CsSrCO 3 F – a beryllium-free new deep-ultraviolet nonlinear optical material34“XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)19ChemInform Abstract: Structural Modulation of Anionic Group Architectures by Cations to Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F (A: K, Rb; T: Zn, Cd) Series.0K 2 Sn 2 ZnSe 6 , Na 2 Ge 2 ZnSe 6 , and Na 2 In 2 GeSe 6 : a new series of quaternary selenides with intriguing structural diversity and nonlinear optical properties32Three new phosphates with isolated P 2 O 7 units: noncentrosymmetric Cs 2 Ba 3 (P 2 O 7 ) 2 and centrosymmetric Cs 2 BaP 2 O 7 and LiCsBaP 2 O 768Design and Syntheses of Three Novel Carbonate Halides: Cs 3 Pb 2 (CO 3 ) 3 I, KBa 2 (CO 3 ) 2 F, and RbBa 2 (CO 3 ) 2 F29Synthesis, crystal structure and characterizations of a new red phosphor K 3 EuB 6 O 1229DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals27Self-activated luminescent material K3Dy(PO4)2: Crystal growth, structural analysis and characterizations10Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis36A High Laser Damage Threshold and a Good Second-Harmonic Generation Response in a New Infrared NLO Material: LiSm3SiS725SrNO3(OH)·H2O: A new member in strontium nitrate hydrate family with an ultraviolet cut-off edge7A Polar Titanium–Organic Chain with a Very Large Second-Harmonic-Generation Response5Toward the Rational Design of Novel Noncentrosymmetric Materials: Factors Influencing the Framework Structures601Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2113Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)220Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene5Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials259Alkali earth MO x ( x = 6, 7, 9, 12) polyhedra tuned cadmium selenites with different dimensions and diverse SeO 3 2− coordinations1Collaborative enhancement from Pb 2+ and F − in Pb 2 (NO 3 ) 2 (H 2 O)F 2 generates the largest second harmonic generation effect among nitrates91Crystal growth and optical properties of a UV nonlinear optical material KSrCO 3 F73Na 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 bonds8Noncentrosymmetric (NCS) solid solutions: elucidating the structure–nonlinear optical (NLO) property relationship and beyond21Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems151Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals16Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides21Synthesis and characterization of a new beryllium-free deep-ultraviolet nonlinear optical material: Na2GdCO3F331Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF622Denticity and Mobility of the Carbonate Groups in AMCO3F Fluorocarbonates: A Study on KMnCO3F and High Temperature KCaCO3F Polymorph4K2[B3O3(OH)5]: A new deep-UV nonlinear optical crystal with isolated [B3O3(OH)5]2- anionic groups31Exploration of new UV nonlinear optical materials in the sodium–zinc fluoride carbonate system with the discovery of a new regulation mechanism for the arrangement of [CO 3 ] 2− groups26Four alkali metal molybdates with two types of Mo–O chains, ABMo 3 O 10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties10Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure7A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds32Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles2Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals257Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study21The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials24Exploring Potential Beryllium-free, Deep-Ultraviolet Optical Crystals in the Rare Earth Fluoride Carbonate–Water System34Syntheses, Structures, and Properties of Non-Centrosymmetric Quaternary Tellurates BiMTeO6 (M = Al, Ga)21Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO3)∞ chain, LiMP2O6 (M = Rb, Cs): Synthesis, structure and optical properties8Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials195Second-order nonlinear optical crystals with mixed anions250Synthesis, Structure, and Properties of the Non-Centrosymmeteric Compound LiNaRbB5O8(OH)23A UV Transmittable NLO crystal Hydrofluoric Acid Mixed Sulphamic acid (FASA) : Synthesis, Growth and Characterization0Y2(CO3)3·H2O and (NH4)2Ca2Y4(CO3)9·H2O: Partial Aliovalent Cation Substitution Enabling Evolution from Centrosymmetry to Noncentrosymmetry for Nonlinear Optical Response37Investigation on two new antimony-based quaternary chalcogenides: Na 6 CdSb 4 S 10 and Na 3 CdSbSe 41New cadmium-selenium-oxyhalides: Noncentrosymmetric Cd5(SeO3)4Cl2(H2O) and centrosymmetric Cd2(SeO3)F2, Cd2(SeO3)(OH)Br17Four new deep ultraviolet borates with isolated B12O24 groups: Synthesis, structure, and optical properties9Heteroanionic Materials by Design: Progress Toward Targeted Properties236Refractive Index Modulates Second-Harmonic Responses in RE 8 O(CO 3 ) 3 (OH) 15 X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials37K9[B4O5(OH)4]3(CO3)X·7H2O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate–Carbonates with Short UV Cutoff Edges16RbNa(HC 3 N 3 O 3 )·2H 2 O exhibiting a strong second harmonic generation response and large birefringence as a new potential UV nonlinear optical material69Hydroisocyanurates X 2 Y(H 2 C 3 N 3 O 3 ) 4 ·4H 2 O (X = K, Cs; Y = Zn, Cd) with large birefringence stemming from π-conjugated (H 2 C 3 N 3 O 3 ) − anions28Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145K 4 (PO 2 F 2 ) 2 (S 2 O 7 ): first fluorooxophosphorsulfate with mixed-anion [S 2 O 7 ] 2− and [PO 2 F 2 ] − groups14Novel ultraviolet (UV) nonlinear optical (NLO) materials discovered by chemical substitution-oriented design302Growth modulation of Ga 2 S 3 horizontal nanowires and its optical properties7KNiB4O6F3: A Layered Fluorooxoborate with Charge‐Oriented Ordering18Structure-property relationship in nonlinear optical materials with π-conjugated CO3 triangles146Mixed-valent selenium compounds: Noncentrosymmetric Cd3(SeO3)2(SeO4) and Hg3(SeO3)2(SeO4) and centrosymmetric Pb2(SeO3) (SeO4)22A melamine-based organic–inorganic hybrid material revealing excellent optical performance and moderate thermal stability75Novel noncentrosymmetric polar coordination compounds derived from chiral histidine ligands36Zn(NH 3 )CO 3 : a “three-in-one” UV nonlinear optical crystal built by a polar molecule bonding strategy18A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups106Second-order nonlinear optical property of the ultraviolet transparent alkali metal-rare earth metal carbonate Na3Y(CO3)3.3H2O5AZn(PO3)3 (A = K, Rb): Deep-Ultraviolet Nonlinear Optical Phosphates Derived from Synergy of a Unique [ZnO6] Octahedron and a [PO3]∞ Chain25Cd3(IO3)(IO4)F2·0.1CdO: A Nonlinear-Optical Crystal with the Introduction of Fluoride into Iodate Containing Both [IO3]− and [IO4]3– Groups18Tin Chloride Sulfates A3Sn2(SO4)3–xCl1+2x (A = K, Rb, Cs; x = 0, 1) as Multifunctional Optical Materials33From Centrosymmetry to Noncentrosymmetry: Tailoring the Structural Arrangements of Carbonates with Strong Nonlinear Optical Response through Partial Anion Substitution33Sr5(CO3)2(BO3)2: A new family member of isostructural mixed borate and carbonate Ba4M(BO3)2(CO3)2 (M = Ba, Sr) with isolated BO3 and CO3 groups7An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals25AAl3P6O20 (A = Rb, Cs): Two deep-ultraviolet transparent nonlinear optical materials designed by aliovalent substitution11A bidentate-anionic-group strategy for enhancing electron–phonon coupling and vibronic fluorescence in rare-earth crystals2Chiral coordination compounds with exceptional enantioselectivity10Cd4InO(BO3)3: A New Nonlinear Optical Crystal Exhibiting Strong Second Harmonic Generation Effect and Moderate Birefringence2Directional Construction of New Nonlinear Optical Bifunctional Units through Molecular Engineering Design Inspired by the B 3 O 7 -Typed Configuration23Remarkable Infrared Nonlinear Optical, Dielectric, and Strong Diamagnetic Characteristics of Semiconducting K3[BiS3]5Crystal Growth of K2HCO3F·H2O with a Very Short Cutoff Edge and Large Birefringence17From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement34Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)10Li0.5Na0.5AlB2O4F2: Fluoroaluminoborate with Aligned 1∞[BO2] Chain Induced by Unprecedented [AlO3F3]6− Species Features Enhanced Birefringence30C 10 H 6 NO 2 Cd(NO 3 )·2H 2 O: a birefringent crystal with an enlarged band-gap derived from covalent edge-sharing connection4From AgTeO 2 F and Ag 2 (TeO 2 F 2 ) to Ag 3 F 3 (TeF 6 )(TeO 2 ) 12 : the first silver tellurite oxyfluorides with linear and nonlinear optical properties26A Rare‐Earth Selenite with Unexpectedly Well‐Balanced Ultraviolet Nonlinear Optical Functionality, Sc(HSeO 3 ) 331Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning125Four New Sb‐based Orthophosphates: Cation Regulation to Investigate Diversified Structural Architecture1Quadruple‐Bidentate Nitrate‐Ligated A 2 Hg(NO 3 ) 4 (A=K, Rb): Strong Second‐Harmonic Generation and Sufficient Birefringence59Quadruple‐Bidentate Nitrate‐Ligated A 2 Hg(NO 3 ) 4 (A=K, Rb): Strong Second‐Harmonic Generation and Sufficient Birefringence2New Functional Groups Design toward High Performance Ultraviolet Nonlinear Optical Materials95Centrosymmetric CaBaMF8 and Noncentrosymmetric Li2CaMF8 (M = Zr, Hf): Dimension Variation and Nonlinear Optical Activity Resulting from an Isovalent Cation Substitution-Oriented Design17Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles3Na3K6(CO3)3(NO3)2X·6H2O (X = NO3, Cl, Br): Exploring High-Performance UV Birefringent Crystals Induced by Coplanar π-Conjugated CO3 and NO3 Groups15Cs2Pb(CO3)2: a novel mixed-metal carbonate with rare Pb-C-O one-dimensional chain0BaPb2(CO3)2F2: Enhancing Birefringence by a Multiunit Synergy Effect9Rational Design and Controlled Synthesis of High-Performance Inorganic Short-Wave UV Nonlinear Optical Materials150Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109Design and Synthesis of Vanadium-Based Infrared Nlo Crystal K4cdv5o15br Through Aliovalent Substitution with Strongly Polarized Active Units0(NH 4 ) 2 Cd 2 Cl 3 F 3 and (NH 4 ) 2 Cd 2 Br 3 F 3 : The First Fluoride‐Containing d 10 Metal Mixed Halides Exhibiting Superior Ultraviolet Nonlinear Optical Properties28Sr2Zn(C3N3O3)2: An Alkaline Earth and d10 Transition Metal Based Ultraviolet Cyanurate with Large Birefringence6Supercritical hydrothermal synthesis, magnetism, and rotating magnetocaloric effect of fluorocarbonates K4RE2(CO3)3F4 (RE = Ce, Pr, Nd, Sm, Eu, Tb, and Dy) with rare-earth dimers RE2O12F40Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties35Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties6Rational design of novel mixed metal sulfates with diverse dimensional structures and short UV cutoff edges1REXCO3 (RE = La, Ce, Y; X = OH, F) with circular alignment of anionic motifs induced extraordinary nonlinear optical effects0Synthesis and characterization of mixed carbonate and bicarbonate materials as candidates for deep-UV applications1Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit0Simultaneous Second Harmonic Generation (SHG) and Upconversion Luminescence Enabling Fully Non‐Linear Optical Thermometry in Ferroelectric Ceramics1The 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 and characterization of CsSrCO 3 F – a beryllium-free new deep-ultraviolet nonlinear optical material

    New Journal of Chemistry · 2015-12-22

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  2. “XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)

    Physical Chemistry Chemical Physics · 2016-01-01

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  3. ChemInform Abstract: Structural Modulation of Anionic Group Architectures by Cations to Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F (A: K, Rb; T: Zn, Cd) Series.

    ChemInform · 2016-01-01

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  4. K 2 Sn 2 ZnSe 6 , Na 2 Ge 2 ZnSe 6 , and Na 2 In 2 GeSe 6 : a new series of quaternary selenides with intriguing structural diversity and nonlinear optical properties

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  5. Three new phosphates with isolated P 2 O 7 units: noncentrosymmetric Cs 2 Ba 3 (P 2 O 7 ) 2 and centrosymmetric Cs 2 BaP 2 O 7 and LiCsBaP 2 O 7

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  6. Design and Syntheses of Three Novel Carbonate Halides: Cs 3 Pb 2 (CO 3 ) 3 I, KBa 2 (CO 3 ) 2 F, and RbBa 2 (CO 3 ) 2 F

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  7. Synthesis, crystal structure and characterizations of a new red phosphor K 3 EuB 6 O 12

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  8. DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals

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  9. Self-activated luminescent material K3Dy(PO4)2: Crystal growth, structural analysis and characterizations

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  10. Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis

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  11. A High Laser Damage Threshold and a Good Second-Harmonic Generation Response in a New Infrared NLO Material: LiSm3SiS7

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  12. SrNO3(OH)·H2O: A new member in strontium nitrate hydrate family with an ultraviolet cut-off edge

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  13. A Polar Titanium–Organic Chain with a Very Large Second-Harmonic-Generation Response

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  14. Toward the Rational Design of Novel Noncentrosymmetric Materials: Factors Influencing the Framework Structures

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  15. Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2

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  16. Cooperation of Three Chromophores Generates the Water‐Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)2

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  17. Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene

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  18. Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials

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  19. Alkali earth MO x ( x = 6, 7, 9, 12) polyhedra tuned cadmium selenites with different dimensions and diverse SeO 3 2− coordinations

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  20. Collaborative enhancement from Pb 2+ and F − in Pb 2 (NO 3 ) 2 (H 2 O)F 2 generates the largest second harmonic generation effect among nitrates

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  21. Crystal growth and optical properties of a UV nonlinear optical material KSrCO 3 F

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  22. 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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  23. Noncentrosymmetric (NCS) solid solutions: elucidating the structure–nonlinear optical (NLO) property relationship and beyond

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  24. Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT

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  25. Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems

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  26. Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals

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  27. Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion

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  28. Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides

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  29. Synthesis and characterization of a new beryllium-free deep-ultraviolet nonlinear optical material: Na2GdCO3F3

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  30. Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF6

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  31. Denticity and Mobility of the Carbonate Groups in AMCO3F Fluorocarbonates: A Study on KMnCO3F and High Temperature KCaCO3F Polymorph

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  32. K2[B3O3(OH)5]: A new deep-UV nonlinear optical crystal with isolated [B3O3(OH)5]2- anionic groups

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  33. Exploration of new UV nonlinear optical materials in the sodium–zinc fluoride carbonate system with the discovery of a new regulation mechanism for the arrangement of [CO 3 ] 2− groups

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  34. Four alkali metal molybdates with two types of Mo–O chains, ABMo 3 O 10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties

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  35. Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure

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  36. A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds

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  37. Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles

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  38. Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals

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  39. Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study

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  40. The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation

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  41. Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials

    Journal of Alloys and Compounds · 2018-05-18

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  42. Exploring Potential Beryllium-free, Deep-Ultraviolet Optical Crystals in the Rare Earth Fluoride Carbonate–Water System

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  43. Syntheses, Structures, and Properties of Non-Centrosymmetric Quaternary Tellurates BiMTeO6 (M = Al, Ga)

    Inorganic Chemistry · 2018-06-15

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  44. Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO3)∞ chain, LiMP2O6 (M = Rb, Cs): Synthesis, structure and optical properties

    Journal of Solid State Chemistry · 2018-07-17

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  45. Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials

    Journal of the American Chemical Society · 2018-07-27

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