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RESEARCH PAPER · Chemistry - A European Journal · 2018

Designing Deep‐UV Birefringent Crystals by Cation Regulation

Zhizhong Zhang, Ying Wang, Bingbing Zhang, Zhihua Yang, Shilie Pan

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Designing Deep‐UV Birefringent Crystals by Cation RegulationOriginalFluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102BaPO3Cl: a Metal Phosphate Chloride with Infinite [PO3]∞ Chains25BaB8O12F2: a promising deep-UV birefringent material60A new barium fluorooxoborate BaB 5 O 8 F· x H 2 O with large birefringence and a wide UV transparency window25Ba 3 B 10 O 17 F 2 ·0.1KF: the first mixed alkali/alkaline-earth metal fluorooxoborate with unprecedented double-layered B–O/F anionic arrangement17Chloride carbodiimide K 12 Pb 51 (CN 2 ) 30 Cl 54 with an unprecedented 45 Å unit cell axis and a large birefringence7Mg(H 2 O) 6 B 4 O 5 (OH) 4 (H 2 O) 3 : a new hydrated borate with a short DUV cutoff edge9Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites35BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff Edge38Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal)17NaYTe2O7: A new compound with mixed valence of tellurium and large birefringence6Pb 3 Ba 3 Zn 6 (BO 3 ) 8 and α-BaZn 2 (BO 3 ) 2 : new members of the zincoborates containing two different dimensional Zn–O units8From BaAl 2 (BO 3 ) 2 O to SnAl 2 (BO 3 ) 2 F 2 : structure transformation based on ion regulation3Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles13RbB 3 O 4 F 2 : a rubidium fluorooxoborate with an unprecedented [B 3 O 5 F 2 ] 3− functionalized unit and a large birefringence37A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates14Volume Modulation of Nonlinear Optical Properties by Cation Substitution8α‐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 Growth210Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study15Borates: A Rich Source for Optical Materials1089BaB 4 O 5 F 4 with reversible phase transition featuring unprecedented fundamental building blocks of [B 16 O 21 F 16 ] in the α -phase and [B 4 O 6 F 4 ] in the β -phase19Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers10Sn 14 O 11 Br 6 : a promising birefringent material with a [Sn 14 O 11 Br 6 ] layer26Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139SrAlB3O6F2: A Fluoroaluminoborate with [Al2B6O14F4] Units and Large Birefringence22Hierarchical Modulation of Optical Anisotropy Driven by Metal Cation Polyhedra in Fluorooxoborates MIIB4O6F2 (MII=Be, Mg, Pb, Zn, Cd)6A 2 B 6 O 9 F 2 (A = NH 4 , K): new members of A 2 B 6 O 9 F 2 family with deep-UV cutoff edges and moderate birefringence17CsB 3 O 4 (OH) 2 : a new deep-ultraviolet birefringent crystal with [B 3 O 4 (OH) 2 ] anionic group8Na 3 YB 8 O 15 : a new rare-earth borate with an infinite one-dimensional [B 8 O 15 ] ∞ chain and a short ultraviolet cutoff edge8MM′B3O4F3 (M = K; M′ = Na, K, Cs): Alkali-Metal Fluorooxoborates with ∞1[B3O4F3] Chains and Deep-Ultraviolet Cutoff Edges12LiB5O5F2(OH)4: A new deep-ultraviolet birefringent crystal with [B5O5F2(OH)4] anionic group28Cation Regulation to Investigate the Chalcogenide Borate RE6Nb2MgSB8O26 (RE = La–Nd) Family12NaBa3[M2B7O16(OH)2]F2 (M = Ge, Si): Two Synthetic F Analogues of Garrelsite with [B7O16(OH)2]13– Polyanions and Deep-Ultraviolet Cutoff Edges8Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: Insights from the first-principle calculations11Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure0Ba6Zn6(B3O6)6(B6O12): Barium Zinc Borate Contains π-Conjugated [B3O6]3– Anions and [B6O12]6– Anion with Edge-Sharing BO4 Tetrahedra36LiNaB6O9F2: A Promising UV NLO Crystal Having Fluorine‐Directed Optimal Performances and Double Interpenetrating 3[B6O9F2]∞ Networks33Recent Development of Sn II , Sb III ‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence130Recent Development of SnII, SbIII‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence6Na2Mg2P2O7F2: A new diphosphate of the cuspidine family without disorder designed by targeted structural modulation1Ba3.75MgB7O14F2.5: A Mixed Alkaline-Earth Metal Borate Fluoride with Short Ultraviolet Cutoff Edge and Large Birefringence9Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence17Quenching mechanism and luminescence enhancement strategy of Eu2+-activator in fluoroborate host Ba5B4O10F213(C(NH2)3)2(I2O5F)(IO3)(H2O) and C(NH2)3IO2F2: Two Guanidine Fluorooxoiodates with Wide Band Gap and Large Birefringence20Review on birefringence in borates based on birefringence-active functional groups and arrangements57The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence1Structural Evolution and Optical Properties of Hydroxyfluorooxoborates MM′2n-1[B3O3F4(OH)]n (M = K, Cs, and Rb; M′ = K, NH4, and Cs; n = 1, 2, and 3)12Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy4Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F4NH4B5O7(OH)2 and CsRbB10O14(OH)4·H2O: Two Hydroxyborates Feature Significant Optical Anisotropy and Contain 1∞[B5O7(OH)2] Chains1Enhanced Birefringence in Hybrid Antimony Halides via π-Conjugated Organic Cation Design10Five-Membered [C 5 O 5 ] 2 – Rings as Birefringence-Active Genes for Ultrabirefringent Crystals27Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy0Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation0

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  1. Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials

    Chemistry - A European Journal · 2018-07-19

    Guopeng Han, Ying Wang, Bingbing Zhang, Shilie Pan

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  2. BaPO3Cl: a Metal Phosphate Chloride with Infinite [PO3]∞ Chains

    Inorganic Chemistry · 2018-12-07

    Jianghe Feng, Chun Li Hu, Yuan Hua Lin, Jiang‐Gao Mao

    Read original paper ↗ ·

  3. BaB8O12F2: a promising deep-UV birefringent material

    Inorganic Chemistry Frontiers · 2018-12-25

    Zhizhong Zhang, Ying Wang, Hao Li, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  4. A new barium fluorooxoborate BaB 5 O 8 F· x H 2 O with large birefringence and a wide UV transparency window

    Dalton Transactions · 2019-01-01

    Chunmei Huang, Guopeng Han, Hao Li, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  5. Ba 3 B 10 O 17 F 2 ·0.1KF: the first mixed alkali/alkaline-earth metal fluorooxoborate with unprecedented double-layered B–O/F anionic arrangement

    Chemical Communications · 2019-01-01

    Yahui Li, Hongwei Yu, Guopeng Han, Hao Li, Zhihua Yang, Shilie Pan

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  6. Chloride carbodiimide K 12 Pb 51 (CN 2 ) 30 Cl 54 with an unprecedented 45 Å unit cell axis and a large birefringence

    New Journal of Chemistry · 2019-01-01

    Xianghe Meng, Fei Liang, Wenlong Yin, Zheshuai Lin, Mingjun Xia

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  7. Mg(H 2 O) 6 B 4 O 5 (OH) 4 (H 2 O) 3 : a new hydrated borate with a short DUV cutoff edge

    Dalton Transactions · 2019-01-01

    Ya Wang, Jian Wei Han, Fengjiao Guo, Shichao Cheng, Zhihua Yang, Shilie Pan

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  8. 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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  9. BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff Edge

    Chemistry - A European Journal · 2019-04-01

    Chunmei Huang, Fangfang Zhang, Hao Li, Zhihua Yang, Haohai Yu, Shilie Pan

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  10. Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal)

    Inorganic Chemistry · 2019-09-18

    Wenyao Zhang, Zhonglei Wei, Zhihua Yang, Shilie Pan

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  11. NaYTe2O7: A new compound with mixed valence of tellurium and large birefringence

    Journal of Alloys and Compounds · 2019-10-02

    Houping Xia, Jinni Shen, Zhi-An Zhu, Yang‐Yang Lv, Qian Ma, Haiqing Wang

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  12. Pb 3 Ba 3 Zn 6 (BO 3 ) 8 and α-BaZn 2 (BO 3 ) 2 : new members of the zincoborates containing two different dimensional Zn–O units

    Inorganic Chemistry Frontiers · 2019-10-09

    Xiaobo Pan, Hongping Wu, Shichao Cheng, Zhengping Wang

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  13. From BaAl 2 (BO 3 ) 2 O to SnAl 2 (BO 3 ) 2 F 2 : structure transformation based on ion regulation

    New Journal of Chemistry · 2020-01-01

    Ya Wang, Jian Wei Han, Junben Huang, Zhihua Yang, Shuzhao Huang, Shilie Pan

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  14. Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles

    Dalton Transactions · 2020-01-01

    Zhonglei Wei, Wenyao Zhang, Hao Zeng, Hao Li, Zhihua Yang, Shilie Pan

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  15. RbB 3 O 4 F 2 : a rubidium fluorooxoborate with an unprecedented [B 3 O 5 F 2 ] 3− functionalized unit and a large birefringence

    Chemical Communications · 2020-01-01

    Zixiu Lu, Fangfang Zhang, Abudukadi Tudi, Zhihua Yang, Shilie Pan

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  16. A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation

    Chemistry - A European Journal · 2020-01-16

    Shichao Cheng, Miriding Mutailipu, Zhihua Yang, Shilie Pan

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  17. Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates

    Journal of Alloys and Compounds · 2020-02-13

    Ping Wei, Wenqiang Chen, Qun Jing, Ming‐Hsien Lee, Zhaohui Chen

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  18. Volume Modulation of Nonlinear Optical Properties by Cation Substitution

    The Journal of Physical Chemistry C · 2020-04-15

    Jingmei Min, Hao Li, Jun Zhang

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

    Angewandte Chemie International Edition · 2020-11-10

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

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  21. Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study

    Computational Materials Science · 2020-11-12

    Rongzhen Li, Guodong Zhang, Lin Liu, Longzhen Zhang, Peng Zhang, Xiang Li, Yunqiu Hua, Xutang Tao

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  22. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  23. BaB 4 O 5 F 4 with reversible phase transition featuring unprecedented fundamental building blocks of [B 16 O 21 F 16 ] in the α -phase and [B 4 O 6 F 4 ] in the β -phase

    Chemical Communications · 2021-01-01

    Wenbin Zhang, Siru Guo, Shujuan Han, Liying Wang, Xin Hua Zhou, Zhihua Yang, Shilie Pan

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  24. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

    Materials Chemistry Frontiers · 2021-01-01

    Zhihua Yang, Shilie Pan

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  25. NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers

    New Journal of Chemistry · 2021-01-01

    Zilong Chen, Junwei Feng, Bin Dai, Feng Yu

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  26. Sn 14 O 11 Br 6 : a promising birefringent material with a [Sn 14 O 11 Br 6 ] layer

    Journal of Materials Chemistry C · 2021-01-01

    Zixiu Lu, Fangfang Zhang, Abudukadi Tudi, Zhihua Yang, Zi‐Jian Li, Shilie Pan

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  27. Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study

    Advanced Science · 2021-06-04

    Wenqi Jin, Wenyao Zhang, Abudukadi Tudi, Liying Wang, Xin Hua Zhou, Zhihua Yang, Shilie Pan

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  28. SrAlB3O6F2: A Fluoroaluminoborate with [Al2B6O14F4] Units and Large Birefringence

    Inorganic Chemistry · 2021-06-24

    Shuo Bai, Xiaodong Zhang, Bingbing Zhang, Ling Li, Ying Wang

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  29. Hierarchical Modulation of Optical Anisotropy Driven by Metal Cation Polyhedra in Fluorooxoborates MIIB4O6F2 (MII=Be, Mg, Pb, Zn, Cd)

    Chemistry - A European Journal · 2021-12-27

    Shan Shu, Junben Huang, Chenhui Hu, Shilie Pan, Zhihua Yang

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  30. A 2 B 6 O 9 F 2 (A = NH 4 , K): new members of A 2 B 6 O 9 F 2 family with deep-UV cutoff edges and moderate birefringence

    Chemical Communications · 2022-01-01

    Zilong Chen, Zi‐Jian Li, Dongdong Chu, Fangfang Zhang, Xiaojing Li, Zhihua Yang, Xifa Long, Shilie Pan

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  31. CsB 3 O 4 (OH) 2 : a new deep-ultraviolet birefringent crystal with [B 3 O 4 (OH) 2 ] anionic group

    Dalton Transactions · 2022-01-01

    Xinyue Wang, Bingbing Zhang, Daqing Yang, Ying Wang

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  32. Na 3 YB 8 O 15 : a new rare-earth borate with an infinite one-dimensional [B 8 O 15 ] ∞ chain and a short ultraviolet cutoff edge

    Dalton Transactions · 2022-01-01

    Jianlong Huang, Chengfa Wu, Jianbang Chen, Zhiyong Guo, Wenjuan Ma, Feng Yu, Bin Dai

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  33. MM′B3O4F3 (M = K; M′ = Na, K, Cs): Alkali-Metal Fluorooxoborates with ∞1[B3O4F3] Chains and Deep-Ultraviolet Cutoff Edges

    Inorganic Chemistry · 2022-02-02

    Zhikang Chen, Kewang Zhang, Zi‐Jian Li, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  34. LiB5O5F2(OH)4: A new deep-ultraviolet birefringent crystal with [B5O5F2(OH)4] anionic group

    Science China Materials · 2022-03-23

    Zilong Chen, Hao Zeng, Dongdong Chu, Fangfang Zhang, Meng Cheng, Zhihua Yang, Shilie Pan

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  35. Cation Regulation to Investigate the Chalcogenide Borate RE6Nb2MgSB8O26 (RE = La–Nd) Family

    Inorganic Chemistry · 2022-05-27

    Ru‐Ling Tang, Yu-Long Wei, Yang Chi, Zhi‐Hui Shi, Wenlong Liu, Sheng‐Ping Guo

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  36. NaBa3[M2B7O16(OH)2]F2 (M = Ge, Si): Two Synthetic F Analogues of Garrelsite with [B7O16(OH)2]13– Polyanions and Deep-Ultraviolet Cutoff Edges

    Inorganic Chemistry · 2022-07-05

    Weijie Xie, Chun‐Li Hu, Zhi Gang Fang, Ming‐Yang Cao, Yuan Hua Lin, Jiang‐Gao Mao

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  37. Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: Insights from the first-principle calculations

    Materials Science and Engineering B · 2022-07-30

    Swarup Ghosh, Joydeep Chowdhury

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  38. Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure

    Inorganic Chemistry · 2022-10-25

    Qiang Bian, Xueli Zuo, Zhikang Chen, Bingbing Zhang, Feng Peng, Tao Tao

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  39. Ba6Zn6(B3O6)6(B6O12): Barium Zinc Borate Contains π-Conjugated [B3O6]3– Anions and [B6O12]6– Anion with Edge-Sharing BO4 Tetrahedra

    Inorganic Chemistry · 2022-10-28

    Weijie Xie, Zhi Gang Fang, Jiang‐Gao Mao

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  40. LiNaB6O9F2: A Promising UV NLO Crystal Having Fluorine‐Directed Optimal Performances and Double Interpenetrating 3[B6O9F2]∞ Networks

    Advanced Optical Materials · 2022-12-03

    Xiaojing Li, Zilong Chen, Fuming Li, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  41. Recent Development of Sn II , Sb III ‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence

    Angewandte Chemie International Edition · 2023-03-13

    Shujuan Han, Abudukadi Tudi, Wenbin Zhang, Xueling Hou, Zhihua Yang, Shilie Pan

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  42. Recent Development of SnII, SbIII‐based Birefringent Material: Crystal Chemistry and Investigation of Birefringence

    Angewandte Chemie · 2023-03-13

    Shujuan Han, Abudukadi Tudi, Wenbin Zhang, Xueling Hou, Zhihua Yang, Shilie Pan

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  43. Na2Mg2P2O7F2: A new diphosphate of the cuspidine family without disorder designed by targeted structural modulation

    Inorganica Chimica Acta · 2023-06-07

    Yanhui Zhang, Yun Mo Yang, Xifa Long, Hualing Tian, Xiaofeng Gu, Zhi Guo Su

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  44. Ba3.75MgB7O14F2.5: A Mixed Alkaline-Earth Metal Borate Fluoride with Short Ultraviolet Cutoff Edge and Large Birefringence

    Inorganic Chemistry · 2023-09-08

    Yunjie Bai, Xinyue Wang, Hongbo Huang, Danyang Dou, Cheng Chen, Bingbing Zhang, Ying Wang

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  45. Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence

    Dalton Transactions · 2023-11-30

    Ahyung Jung, Yang Li, Kang Min Ok

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  46. Quenching mechanism and luminescence enhancement strategy of Eu2+-activator in fluoroborate host Ba5B4O10F2

    Ceramics International · 2023-12-16

    Donglei Wei, Joo Hyun Kim, Sung Heum Park, Bo Ram Lee

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  47. (C(NH2)3)2(I2O5F)(IO3)(H2O) and C(NH2)3IO2F2: Two Guanidine Fluorooxoiodates with Wide Band Gap and Large Birefringence

    Inorganic Chemistry · 2023-12-22

    Juhui Cui, Shi‐Bin Wang, Abudukadi Tudi, Minqiang Gai, Zhihua Yang, Shilie Pan

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  48. Review on birefringence in borates based on birefringence-active functional groups and arrangements

    Science China Chemistry · 2024-06-14

    Qianzhen Zhang, Ran An, Zhihua Yang, Xifa Long, Shilie Pan, Yun Mo Yang

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  49. The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence

    Chemical Physics Letters · 2024-09-24

    Qun Jing, Xiaoyu Dong, Hongheng Chen, Hongheng Chen, Mei Hu, Haiming Duan, Zhaohui Chen

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  50. Structural Evolution and Optical Properties of Hydroxyfluorooxoborates MM′2n-1[B3O3F4(OH)]n (M = K, Cs, and Rb; M′ = K, NH4, and Cs; n = 1, 2, and 3)

    Chemistry of Materials · 2024-11-25

    Huan Pei, Luyong Zhang, Huanhuan Cheng, Shi‐Bin Wang, Zhihua Yang, Fangfang Zhang, Shilie Pan

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