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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2015

Contribution of lone-pairs to birefringence affected by the Pb( ii ) coordination environment: a DFT investigation

Qun Jing, Zhihua Yang, Shilie Pan, Dongfeng Xue

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Contribution of lone-pairs to birefringence affected by the Pb( ii ) coordination environment: a DFT investigationOriginalTheoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates24Influences of the Pb 6s 2 lone pair effect and quantum size effect on the diffusion of oxygen atoms on Pb(111) films1Manipulation of birefringence via substitution of Sr 2+ by Pb 2+ based on the structure model of LiSr 1−x Pb x BO 3 (0 ≤ x ≤ 0.5)5Pb 2 Bi 2 GaB 3 O 11 , a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence5The mechanism of large second harmonic generation enhancement activated by Zn 2+ substitution35First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides12First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal6DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion13Na 3 Ca 4 (TeO 3 )(PO 4 ) 3 : a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance30Remarkable 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 structures25The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge75A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods12The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites35Shedding Light on the Intrinsic Characteristics of 3D Distorted Fluorite-Type Zirconium Tellurite Single Crystals12Ba 8 SrPb 24 O 24 Cl 18 : the first alkali-earth metal lead( ii ) oxyhalide with an intriguing multimember-ring layer9Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin255Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin33[NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties4Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration55Enhanced optical anisotropy via dimensional control in alkali-metal chalcogenides18α-, β-Pb4B2O7 and α-, β-Pb4B6O13: Polymorphism drives changes in structure and performance15PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material120α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth24α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth210KSnI 3 ⋅ H 2 O: A New Compound with One‐Dimensional SnI 3 Chains of Pyramidal SnI 5 Polyhedra2AB 11 O 16 (OH) 2 (A = K and Cs): interpenetrating 2D layers with large birefringence7An antimony( iii ) borate with large birefringence exhibiting unwonted [B 5 O 11 ] fundamental building blocks and dimeric [Sb 2 O 6 ] clusters26From BaCl 2 to Ba(NO 3 )Cl: significantly enhanced birefringence derived from π-conjugated [NO 3 ]14Different mechanism of stereochemical activity and birefringence in post-transition metal halides: A first-principles investigation1Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate212Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate22Tin(II)-Induced Large Birefringence Enhancement in Metal Phosphates22Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material44Pb 3 SBrI 3 : the first Pb-based chalcohalide with multiple halogens features a unique two-dimensional structure composed of diverse Pb-centered polyhedra12Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material0Sn 9O 4Br 9X (X = Cl, Br): Two New Sn(II) Oxyhalides Exhibiting Large Birefringence Derived from Highly Distortive Polyhedra of Lone Pair Cations0From Pb(H 2 C 3 N 3 O 3 )(OH) to Pb(H 2 C 3 N 3 O 3 )F: Homovalent Anion Substitution-Induced Band Gap Enlargement and Birefringence Enhancement26A Hybrid Halide Perovskite Birefringent Crystal14A Hybrid Halide Perovskite Birefringent Crystal149Lone Pair-Driven Enhancement of Birefringence in Polar Alkali Metal Antimony Phosphates46RbCl·(H2SeO3)2: A Salt-Inclusion Selenite Featuring Short UV Cut-Off Edge and Large Birefringence15Noncentrosymmetric versus Centrosymmetric: Halogen Induced Variable Coordination Modes of Sn2+ and Structural Transition in Sn3B3O7X (X = Cl and Br)17A hybrid halide lead-free pseudo-perovskite with large birefringence37Designing complex Pb 3 SBr x I 4− x chalcohalides: tunable emission semiconductors through halide-mixing7KRb 2 (NO 3 ) 2 Cl: a new birefringent crystal exhibiting a perovskite-related framework and a short cutoff edge6Sn9O4Br9X (X = Cl, Br): Two new Sn(II) oxyhalides exhibiting large birefringence derived from highly distortive polyhedra of lone pair cations9Remarkable phase-matchable second-harmonic generation realized by strong polarities of [PbSe3] and [GaSe4] functional motifs in PbGa4Se718Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides56Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides2Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence17Greatly enhanced optical anisotropy in thiophosphates inspired by rational coupling of tetrahedra and ethane-like [P 2 S 6 ] 4− groups7Modulating the birefringence of two-dimensional hybrid lead bromide perovskites using pyridine derivative cations11Novel antimony phosphates with enlarged birefringence induced by lone pair cations4Stereochemically Active Lone Pair Leads to Birefringence in the Vacancy Ordered Cs3Sb2Cl9 Perovskite Single Crystals13Unleashing the potential of π-conjugated [B2O3(OH)2] to enhance birefringence in DUV crystals9(C 8 H 7 N 2 O 2 ) 2 [Bi 2 Br 8 ]·2H 2 O and (C 8 H 7 N 2 O 2 ) 6 [Bi 2 Cl 10 ]Cl 2 ·2H 2 O: Exploring Birefringent Crystals in Hybrid Halide Systems5Strategically designed anisotropic organic–inorganic metal halides (OIMHs) with superior balance between bandgap and birefringence12Achieving large birefringence in oxalate crystals by a hydrogen bond-directed strategy1A 2 Sb 2 SO 4 F 6 (A = NH 4 + , Na + ): two sulfate fluoride crystals exhibiting enhanced birefringence driven by stereochemically active antimony( iii )1Achieving record birefringence in metal-free semiorganic sulfate crystals via tetrahedral anionic group substitution0Na 2 SnSO 4 F 2 : an ultraviolet-transparent sulfate crystal with large birefringence driven by stereochemically active tin( ii )1

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  1. Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

    RSC Advances · 2015-01-01

    Danni Li, Qun Jing, Lei Chen, Shilie Pan, Bingbing Zhang, Zhihua Yang

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  2. Influences of the Pb 6s 2 lone pair effect and quantum size effect on the diffusion of oxygen atoms on Pb(111) films

    RSC Advances · 2016-01-01

    Ziyu Hu, Hao Lü, Shengli Zhang, Haibo Zeng

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  3. Manipulation of birefringence via substitution of Sr 2+ by Pb 2+ based on the structure model of LiSr 1−x Pb x BO 3 (0 ≤ x ≤ 0.5)

    New Journal of Chemistry · 2016-01-01

    Miriding Mutailipu, Dianwei Hou, Min Zhang, Zhihua Yang, Shilie Pan

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  4. Pb 2 Bi 2 GaB 3 O 11 , a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence

    Dalton Transactions · 2016-01-01

    Lili Liu, Yun Mo Yang, Linping Li, Zhihua Yang, Shilie Pan

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  5. The mechanism of large second harmonic generation enhancement activated by Zn 2+ substitution

    Physical Chemistry Chemical Physics · 2016-01-01

    Miriding Mutailipu, Zhi Li, Min Zhang, Dianwei Hou, Zhihua Yang, Bingbing Zhang, Hongping Wu, Shilie Pan

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  6. First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides

    Journal of Solid State Chemistry · 2017-03-06

    Junben Huang, Xin Su, Dianwei Hou, Bing‐Hua Lei, Zhihua Yang, Shilie Pan

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  7. First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal

    Journal of the Physical Society of Japan · 2017-03-28

    Yanzhou Sun, Zhi Li, Ming‐Hsien Lee, Zhihua Yang, Shilie Pan, Sadeh Beysen

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  8. DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion

    Inorganic Chemistry · 2017-04-27

    Beenish Bashir, Bingbing Zhang, Ming‐Hsien Lee, Shilie Pan, Zhihua Yang

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  9. Na 3 Ca 4 (TeO 3 )(PO 4 ) 3 : a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance

    Dalton Transactions · 2018-01-01

    Zhuang Li, Shengzi Zhang, Wenlong Yin, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  10. Remarkable 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 structures

    Chemical Communications · 2018-01-01

    Kui Wu, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  11. The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge

    Chemical Communications · 2018-01-01

    Miriding Mutailipu, Min Zhang, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  12. A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

    Physica B Condensed Matter · 2018-04-26

    Hahaer Mushahali, Baoxia Mu, Qian Wang, Mamatrishat Mamat, Haibin Cao, Guang Yang, Qun Jing

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  13. The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

    Optik · 2018-10-25

    Qiaoqiao Zhang, Hahaer Mushahali, Haiming Duan, Ming‐Hsien Lee, Qun Jing

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  14. ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences

    Chemical Communications · 2019-01-01

    Ailijiang Abudurusuli, Kui Wu, Abudukadi Tudi, Zhihua Yang, Shilie Pan

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  15. Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites

    Chemistry - A European Journal · 2019-01-13

    Ya-Ping Gong, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  16. Shedding Light on the Intrinsic Characteristics of 3D Distorted Fluorite-Type Zirconium Tellurite Single Crystals

    Inorganic Chemistry · 2019-04-19

    Weiqun Lu, Zeliang Gao, Xiaoli Du, Xiangxin Tian, Qian Wu, Conggang Li, Youxuan Sun, Yang Liu, Xutang Tao

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  17. Ba 8 SrPb 24 O 24 Cl 18 : the first alkali-earth metal lead( ii ) oxyhalide with an intriguing multimember-ring layer

    Dalton Transactions · 2019-08-19

    Zhuang Li, Shengzi Zhang, Wenhao Xing, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  18. Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin

    Angewandte Chemie International Edition · 2019-09-17

    Jingyu Guo, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  19. Sn2B5O9Cl: A Material with Large Birefringence Enhancement Activated Prepared via Alkaline‐Earth‐Metal Substitution by Tin

    Angewandte Chemie · 2019-09-17

    Jingyu Guo, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  20. [NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties

    Inorganica Chimica Acta · 2019-10-08

    Zhongqi Jiang, Wenqiang Chen, Qun Jing, Ming‐Hsien Lee, Zhaohui Chen

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  21. Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration

    The Journal of Physical Chemistry C · 2019-12-02

    Chensheng Lin, Anyi Zhou, Wen‐Dan Cheng, Ning Ye, Guoliang Chai

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  22. Enhanced optical anisotropy via dimensional control in alkali-metal chalcogenides

    Physical Chemistry Chemical Physics · 2020-01-01

    Jingmei Min, Ailijiang Abudurusuli, Junjie Li, Shilie Pan, Zhihua Yang

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  23. α-, β-Pb4B2O7 and α-, β-Pb4B6O13: Polymorphism drives changes in structure and performance

    Science China Materials · 2020-01-20

    Chunmei Huang, Fangfang Zhang, Shichao Cheng, Zhihua Yang, Shilie Pan

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  24. PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material

    Chemistry of Materials · 2020-02-11

    Shujuan Han, Miriding Mutailipu, Abudukadi Tudi, Zhihua Yang, Shilie Pan

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  25. α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth

    Angewandte Chemie · 2020-11-10

    Jingyu Guo, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  26. α‐SnF 2 : A UV Birefringent Material with Large Birefringence and Easy Crystal Growth

    Angewandte Chemie International Edition · 2020-11-10

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  27. KSnI 3 ⋅ H 2 O: A New Compound with One‐Dimensional SnI 3 Chains of Pyramidal SnI 5 Polyhedra

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  28. AB 11 O 16 (OH) 2 (A = K and Cs): interpenetrating 2D layers with large birefringence

    CrystEngComm · 2020-11-19

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  29. An antimony( iii ) borate with large birefringence exhibiting unwonted [B 5 O 11 ] fundamental building blocks and dimeric [Sb 2 O 6 ] clusters

    Inorganic Chemistry Frontiers · 2021-01-01

    Zhen Chen, Hao Zeng, Shujuan Han, Zhihua Yang, Shilie Pan

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  30. From BaCl 2 to Ba(NO 3 )Cl: significantly enhanced birefringence derived from π-conjugated [NO 3 ]

    New Journal of Chemistry · 2021-01-01

    Zhen Chen, Hao Zeng, Shujuan Han, Zhihua Yang, Shilie Pan

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  31. Different mechanism of stereochemical activity and birefringence in post-transition metal halides: A first-principles investigation

    Journal of Solid State Chemistry · 2021-02-06

    Kui Wang, Qun Jing, Zhenzhen Wan, Ming‐Hsien Lee, Haiming Duan, Haibin Cao, Jun Zhang

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  32. Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate

    Angewandte Chemie International Edition · 2021-09-15

    Jingyu Guo, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  33. Sn2PO4I: An Excellent Birefringent Material with Giant Optical Anisotropy in Non π‐Conjugated Phosphate

    Angewandte Chemie · 2021-09-15

    Jingyu Guo, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  34. Tin(II)-Induced Large Birefringence Enhancement in Metal Phosphates

    Inorganic Chemistry · 2021-09-27

    Mengya Ji, Chun‐Li Hu, Zhi Gang Fang, Yan Chen, Jiang‐Gao Mao

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  35. Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material

    Chemical Science · 2022-01-01

    Meng Cheng, Wenqi Jin, Zhihua Yang, Shilie Pan

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  36. Pb 3 SBrI 3 : the first Pb-based chalcohalide with multiple halogens features a unique two-dimensional structure composed of diverse Pb-centered polyhedra

    Dalton Transactions · 2022-01-01

    Mei Yan, Ru‐Ling Tang, Wenfeng Zhou, Wenlong Liu, Sheng‐Ping Guo

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  37. Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material

    SSRN Electronic Journal · 2022-01-01

    Huan Wang, Lili Liu, Zhaowei Hu, Junbo Wang, Mengmeng Zhu, Jiayue Xu

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  38. Sn 9O 4Br 9X (X = Cl, Br): Two New Sn(II) Oxyhalides Exhibiting Large Birefringence Derived from Highly Distortive Polyhedra of Lone Pair Cations

    SSRN Electronic Journal · 2022-01-01

    Mei Ying Hu, Chenchen Tu, Zhihua Yang, Shujuan Han, Shilie Pan

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  39. From Pb(H 2 C 3 N 3 O 3 )(OH) to Pb(H 2 C 3 N 3 O 3 )F: Homovalent Anion Substitution-Induced Band Gap Enlargement and Birefringence Enhancement

    Inorganic Chemistry · 2022-01-11

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  40. A Hybrid Halide Perovskite Birefringent Crystal

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  41. A Hybrid Halide Perovskite Birefringent Crystal

    Angewandte Chemie International Edition · 2022-03-15

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  42. Lone Pair-Driven Enhancement of Birefringence in Polar Alkali Metal Antimony Phosphates

    Chemistry of Materials · 2022-04-29

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  43. RbCl·(H2SeO3)2: A Salt-Inclusion Selenite Featuring Short UV Cut-Off Edge and Large Birefringence

    Inorganic Chemistry · 2022-12-23

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  44. Noncentrosymmetric versus Centrosymmetric: Halogen Induced Variable Coordination Modes of Sn2+ and Structural Transition in Sn3B3O7X (X = Cl and Br)

    Inorganic Chemistry · 2022-12-30

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  45. A hybrid halide lead-free pseudo-perovskite with large birefringence

    Inorganic Chemistry Frontiers · 2023-01-01

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  46. Designing complex Pb 3 SBr x I 4− x chalcohalides: tunable emission semiconductors through halide-mixing

    Chemical Science · 2023-01-01

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  47. KRb 2 (NO 3 ) 2 Cl: a new birefringent crystal exhibiting a perovskite-related framework and a short cutoff edge

    Dalton Transactions · 2023-01-01

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  48. Sn9O4Br9X (X = Cl, Br): Two new Sn(II) oxyhalides exhibiting large birefringence derived from highly distortive polyhedra of lone pair cations

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  49. Remarkable phase-matchable second-harmonic generation realized by strong polarities of [PbSe3] and [GaSe4] functional motifs in PbGa4Se7

    Science China Materials · 2023-04-13

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  50. Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides

    Angewandte Chemie International Edition · 2023-05-13

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