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RESEARCH PAPER · Inorganic Chemistry · 2019

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

Wenyao Zhang, Zhonglei Wei, Zhihua Yang, Shilie Pan

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Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal)OriginalPrediction 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 birefringence37Noncentrosymmetric Fluorooxoborates A10B13O15F19 (A = K and Rb) with Unexpected [B10O12F13]7– Units and Deep-Ultraviolet Cutoff Edges26ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap57Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units63Cs3B3O3F6 with a Deep-Ultraviolet Cutoff Edge and a Suitable Birefringence as the Potential Zero-Order Waveplate Material31Ba 2 B 7 O 12 F with novel FBB [B 7 O 16 F] and deep-ultraviolet cut-off edge31NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers10NaRbB3O4F3: A New Fluorooxoborate with a Short UV Cutoff Edge Enriching the Structural Chemistry of Borate7MM′B3O4F3 (M = K; M′ = Na, K, Cs): Alkali-Metal Fluorooxoborates with ∞1[B3O4F3] Chains and Deep-Ultraviolet Cutoff Edges12Li2AB5O8F2 (A = Na and K): two new deep-ultraviolet transparent fluorooxoborates with moderate birefringence designed by targeted dimensional modulation7NaRb 6 (B 4 O 5 (OH) 4 ) 3 (BO 2 ) Featuring Noncentrosymmetry, Chirality, and the Linear Anionic Group BO 2 –100CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap2Two Ultraviolet Optical Crystals K6B12O19F4 and K12B28O48: The Effects of Metal Cations Size and the F Ions on the Structure6Synthesis, crystal and electronic structures, linear and nonlinear optical properties, and photocurrent response of oxyhalides CeHaVIO 4 (Ha = Cl, Br; VI = Mo, W)10Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation0

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  1. 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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  2. 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

    Read original paper ↗ ·

  3. Noncentrosymmetric Fluorooxoborates A10B13O15F19 (A = K and Rb) with Unexpected [B10O12F13]7– Units and Deep-Ultraviolet Cutoff Edges

    Inorganic Chemistry · 2020-02-10

    Wenyao Zhang, Zhonglei Wei, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  4. ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap

    Inorganic Chemistry · 2020-03-19

    Minqiang Gai, Ying Wang, Tinghao Tong, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  5. Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates

    Science China Materials · 2020-03-20

    Zhihua Yang, Abudukadi Tudi, Bing‐Hua Lei, Shilie Pan

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  6. New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units

    Chemistry of Materials · 2020-06-10

    Minqiang Gai, Tinghao Tong, Ying Wang, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  7. Cs3B3O3F6 with a Deep-Ultraviolet Cutoff Edge and a Suitable Birefringence as the Potential Zero-Order Waveplate Material

    Inorganic Chemistry · 2020-09-11

    Meng Cheng, Wenqi Jin, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  8. Ba 2 B 7 O 12 F with novel FBB [B 7 O 16 F] and deep-ultraviolet cut-off edge

    Inorganic Chemistry Frontiers · 2020-10-30

    Zhaohong Miao, Yun Mo Yang, Zhonglei Wei, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  9. 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

    Read original paper ↗ ·

  10. NaRbB3O4F3: A New Fluorooxoborate with a Short UV Cutoff Edge Enriching the Structural Chemistry of Borate

    Chemistry - An Asian Journal · 2021-08-20

    Rui Zhang, Jie Zhang, Zhihua Yang, Shujuan Han, Shilie Pan

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  11. 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

    Read original paper ↗ ·

  12. Li2AB5O8F2 (A = Na and K): two new deep-ultraviolet transparent fluorooxoborates with moderate birefringence designed by targeted dimensional modulation

    Materials Today Chemistry · 2023-01-01

    Huanhuan Cheng, Z. Li, Fromenteze Zhang, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  13. NaRb 6 (B 4 O 5 (OH) 4 ) 3 (BO 2 ) Featuring Noncentrosymmetry, Chirality, and the Linear Anionic Group BO 2 –

    Journal of the American Chemical Society · 2023-02-22

    Fenghua Ding, Kent J. Griffith, Weiguo Zhang, Shaoxin Cui, Chi Zhang, Yiran Wang, Kendall R. Kamp, Hongwei Yu, P. Shiv Halasyamani, Zhihua Yang, Shilie Pan, Kenneth Reinhard Poeppelmeier

    Read original paper ↗ ·

  14. CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

    The Journal of Physical Chemistry C · 2023-03-22

    Evgenii Tikhonov, Huanhuan Cheng, Abudukadi Tudi, Congwei Xie, Shilie Pan, Zhihua Yang

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  15. Two Ultraviolet Optical Crystals K6B12O19F4 and K12B28O48: The Effects of Metal Cations Size and the F Ions on the Structure

    Inorganic Chemistry · 2023-05-09

    Shuzhao Huang, Liang Zhu, Ivan A. Kruglov, Yun Mo Yang, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  16. Synthesis, crystal and electronic structures, linear and nonlinear optical properties, and photocurrent response of oxyhalides CeHaVIO 4 (Ha = Cl, Br; VI = Mo, W)

    Dalton Transactions · 2023-12-15

    Zixian Jiao, Jasmine Quah, Tajamul Hussain Syed, Wei Wei, Bingbing Zhang, Fei Wang, Jian Wang

    Read original paper ↗ ·

  17. Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation

    Coordination Chemistry Reviews · 2026-05-20

    Wenqing Sun, Congwei Xie, Xueling Hou, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·
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