Citation: Kun CHAI, Shuai-Shuai HU, Shu-Juan HAN, Tudi ABUDUKADI, Zhi-Hua YANG, Shi-Lie PAN. A New Double Alkali Metal Borate LiRbB₈O₁₃ with Large Bandgap and Birefringence[J]. Chinese Journal of Structural Chemistry, ;2020, 39(9): 1578-1584. doi: 10.14102/j.cnki.0254-5861.2011-2965 shu

A New Double Alkali Metal Borate LiRbB₈O₁₃ with Large Bandgap and Birefringence

Kun CHAI ^{a, #} ,
Shuai-Shuai HU ^{a, #} ,
Shu-Juan HAN ^{a, #} ,
Tudi ABUDUKADI ^{a, b} ,
Zhi-Hua YANG ^a ,
Shi-Lie PAN ^a,,

a.
CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
b.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Corresponding author: Shi-Lie PAN, slpan@ms.xjb.ac.cn
Received Date: 22 August 2020
Accepted Date: 1 September 2020

Fund Project: the National Natural Science Foundation of China 61835014the National Natural Science Foundation of China U1703127the National Natural Science Foundation of China 51972336Shanghai Cooperation Organization Science and Technology Partnership Program 2020E01019Xinjiang Outstanding Young Talents in Science and Technology 2018Q004

Figures(6)

A new double alkali metal borate, LiRbB₈O₁₃, has been obtained in the sealed system. Its structure consists of two kinds of independent interpenetrating 3D frameworks composed of the fundamental building block, [B₈O₁₆]^8–. It crystallizes in the P2₁/c space group with a = 10.950(6), b = 7.689(4), c = 11.375(7) Å, β = 96.653(7)°, V = 951.2(9) Å³, Z = 4, F(000) = 736, D_c = 2.702 g/cm³, M_r = 386.89 and μ = 5.289 mm^–1. The final R = 0.0547 and wR = 0.1224. The UV-Vis-NIR diffuse reflectance spectrum, infrared spectrum and the first-principle theoretical studies show that the title compound possesses a short cut-off edge and large birefringence.
- double alkali metal,
- borate,
- birefringence,
- cut-off edge
1. [1]
  Mutailipu, M.; Zhang, M.; Wu, H. P.; Yang, Z. H.; Shen, Y. H.; Sun, J. L.; Pan, S. L. Ba₃Mg₃(BO₃)₃F₃ polymorphs with reversible phase transition and high performances as ultraviolet nonlinear optical materials. Nat. Commun. 2018, 9, 3089. doi: 10.1038/s41467-018-05575-w
2. [2]
  Chen, J.; Xiong, L.; Chen, L.; Wu, L. M. Ba₂NaClP₂O₇: unprecedented phase matchability induced by symmetry breaking and its unique fresnoite-type structure. J. Am. Chem. Soc. 2018, 140, 14082‒14086. doi: 10.1021/jacs.8b10209
3. [3]
  Wu, H. P.; Yu, H. W.; Yang, Z. H.; Hou, X. L.; Pan, S. L.; Su, X.; Poeppelmeier, K. R.; Rondinelli, J. M. Designing a deep ultraviolet nonlinear optical material with large second harmonic generation response. J. Am. Chem. Soc. 2013, 135, 4215‒4219. doi: 10.1021/ja400500m
4. [4]
  Cao, L. L.; Song, Y. X.; Peng, G.; Luo, M.; Yang, Y.; Lin, C. S.; Zhao, D.; Xu, F.; Lin, Z. S.; Ye, N. Refractive index modulates second-harmonic responses in RE₈O(CO₃)₃(OH)₁₅X (RE = Y, Lu; X = Cl, Br): rare-earth halide carbonates as ultraviolet nonlinear optical materials. Chem. Mater. 2019, 31, 2130‒2137. doi: 10.1021/acs.chemmater.9b00068
5. [5]
  Jiang, S. T.; Zhou, J. J.; Wu, H. P.; Yu, H. W.; Hu, Z. G.; Wang, J. Y.; Wu, Y. C. PbSrSiO₄: a new ultraviolet nonlinear optical material with a strong second harmonic generation response and moderate birefringence. Chem. Commun. 2020, 56, 7104‒7107. doi: 10.1039/D0CC02123G
6. [6]
  Li, Y. Q.; Liang, F.; Zhao, S. G.; Li, L. N.; Wu, Z. Y.; Ding, Q. R.; Liu, S.; Lin, Z. S.; Hong, M. C.; Luo, J. H. Two non-π-conjugated deep-UV nonlinear optical sulfates. J. Am. Chem. Soc. 2019, 141, 3833‒3837. doi: 10.1021/jacs.9b00138
7. [7]
  Wu, H. P.; Pan, S. L.; Poeppelmeier, K. R.; Li, H. Y.; Jia, D. Z.; Chen, Z. H.; Fan, X. Y.; Yang, Y. K₃B₆O₁₀Cl: a new structure analogous to perovskite with a large SHG response and deep UV absorption edge. J. Am. Chem. Soc. 2011, 133, 7786‒7790. doi: 10.1021/ja111083x
8. [8]
  Shen, Y. G.; Zhao, S. G.; Luo, J. H. K₂SbB₃O₈: a novel boroantimonate with isolated [B₃O₈]^7– groups. J. Struct. Chem. 2016, 35, 1269‒1276.
9. [9]
  Zhang, B. B.; Shi, G. Q.; Yang, Z. H.; Zhang, F. F.; Pan, S. L. Fluorooxoborates: beryllium-free deep-ultraviolet nonlinear optical materials without layered growth. Angew. Chem. Int. Ed. 2017, 56, 3916‒3919. doi: 10.1002/anie.201700540
10. [10]
  Chen, X. A.; Zhang, Y. H.; Chang, X. A.; Xiao, W. Q. Synthesis and characterization of a new pentaborate, KNa₂CdB₅O₁₀. J. Struct. Chem. 2018, 37, 719‒729.
11. [11]
  Tang, X. Y.; Mi, J. X.; Zhuang, R. C.; Wang, S. H.; Wu, S. F.; Pan, Y. M.; Huang, Y. X. Rational design and synthesis of a deep-ultraviolet nonlinear optical fluorinated orthophosphate: BaZn(PO₄)F. Inorg. Chem. 2019, 58, 4508‒4514. doi: 10.1021/acs.inorgchem.9b00073
12. [12]
  Wu, B. L.; Hu, C. L.; Mao, F. F.; Tang, R. L.; Mao, J. G. Highly polarizable Hg²⁺ induced a strong SHG signal and large birefringence in LiHgPO₄. J. Am. Chem. Soc. 2019, 141, 10188‒10192. doi: 10.1021/jacs.9b05125
13. [13]
  Li, Y. F.; Liang, F.; Song, H. M.; Liu, W.; Lin, Z. S.; Zhang, G. C.; Wu, Y. C. LiGaP₂O₇: a potential UV nonlinear-optical crystal. Inorg. Chem. 2019, 58, 6597‒6600. doi: 10.1021/acs.inorgchem.9b00970
14. [14]
  Mutailipu, M.; Zhang, M.; Zhang, B. B.; Wang, L. Y.; Yang, Z. H.; Xin, Z.; Pan, S. L. SrB₅O₇F₃ functionalized with [B₅O₉F₃]^6- chromophores: accelerating the rational design of deep-ultraviolet nonlinear optical materials. Angew. Chem. Int. Ed. 2018, 57, 6095‒6099. doi: 10.1002/anie.201802058
15. [15]
  Gong, P. F.; Liu, X. M.; Kang, L.; Lin, Z. S. Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook. Inorg. Chem. Front. 2020, 7, 839‒852. doi: 10.1039/C9QI01589B
16. [16]
  Chen, C. T.; Wu, B. C.; Jiang, A. D.; You, G. M. A new-type ultraviolet SHG crystal-β-BaB₂O₄. Sci. Sin. B 1985, 28, 235‒245.
17. [17]
  Chen, C. T.; Xu, Z. Y.; Deng, D. Q.; Zhang, J.; Wong, G. K. L.; Wu, B. C.; Ye, N.; Tang, D. Y. The vacuum ultraviolet phase-matching characteristics of nonlinear optical KBe₂BO₃F₂ crystal. Appl. Phys. Lett. 1996, 68, 2930‒2932. doi: 10.1063/1.116358
18. [18]
  Chen, C. T.; Wu, Y. C.; Jiang, A. D.; Wu, B. C.; You, G. M.; Li, R. K.; Lin, S. J. New nonlinear optical crystal: LiB₃O₅. J. Opt. Soc. Am. B 1989, 6, 616‒621. doi: 10.1364/JOSAB.6.000616
19. [19]
  Zhou, G. Q.; Xu, J.; Chen, X. D.; Zhong, H. Y.; Wang, S. T.; Xu, K.; Deng, P. Z.; Gan, F. X. Growth and spectrum of a novel birefringent α-BaB₂O₄ crystal. J. Cryst. Growth 1998, 191, 517‒519. doi: 10.1016/S0022-0248(98)00162-6
20. [20]
  Zhang, H.; Zhang, M.; Pan, S. L.; Yang, Z. H.; Wang, Z.; Bian, Q.; Hou, X. L.; Yu, H. W.; Zhang, F. F.; Wu, K.; Yang, F.; Peng, Q. J.; Xu, Z. Y.; Chang, K. B.; Poeppelmeier, K. R. Na₃Ba₂(B₃O₆)₂F: next generation of deep-ultraviolet birefringent materials. Cryst. Growth Des. 2015, 15, 523–529. doi: 10.1021/cg5016912
21. [21]
  Chen, X. L.; Zhang, B. B.; Zhang, F. F.; Wang, Y.; Zhang, M.; Yang, Z. H.; Poeppelmeier, K. R.; Pan, S. L. Designing an excellent deep-ultraviolet birefringent material for light polarization. J. Am. Soc. Chem. 2018, 140, 16311−16319. doi: 10.1021/jacs.8b10009
22. [22]
  Li, R. K.; Chen, P. Cation coordination control of anionic group alignment to maximize SHG effects in the BaMBO₃F (M = Zn, Mg) series. Inorg. Chem. 2010, 49, 1561‒1565. doi: 10.1021/ic901698b
23. [23]
  Huang, Y. Z.; Wu, L. M.; Wu, X. T.; Li, L. H.; Chen, L.; Zhang, Y. F. Pb₂B₅O₉I: an iodide borate with strong second harmonic generation. J. Am. Chem. Soc. 2010, 132, 12788‒12789. doi: 10.1021/ja106066k
24. [24]
  Abudoureheman, M.; Han, S. J.; Wang, Y.; Liu, Q.; Yang, Z. H.; Pan, S. L. Three mixed-alkaline borates: Na₂M₂B₂₀O₃₂ (M = Rb, Cs) with two interpenetrating three-dimensional B-O networks and Li₄Cs₄B₄₀O₆₄ with fundamental building block B₄₀O₇₇. Inorg. Chem. 2017, 56, 13456–13463. doi: 10.1021/acs.inorgchem.7b02168
25. [25]
  SAINT, Version 7.60A, Bruker Analytical X-ray Instruments, Inc., Madison, WI 2008.
26. [26]
  Sheldrick, G. M. A short history of SHELX. Acta Crystallogr. A 2008, 64, 112–122. doi: 10.1107/S0108767307043930
27. [27]
  Spek, A. L. Single-crystal structure validation with the program PLATON, J. Appl. Crystallogr. 2003, 36, 7–13. doi: 10.1107/S0021889802022112
28. [28]
  Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. First principles methods using CASTEP. Z. Kristallogr. 2005, 220, 567–570.
29. [29]
  Lin, J. S.; Qteish, A.; Payne, M. C.; Heine, V. Optimized and transferable nonlocal separable ab initio pseudopotentials. Phys. Rev. B 1993, 47, 4174–4180. doi: 10.1103/PhysRevB.47.4174
30. [30]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868. doi: 10.1103/PhysRevLett.77.3865
31. [31]
  An, D. H.; Kong, Q. R.; Zhang, M.; Yang, Y.; Li, D. N.; Yang, Z. H.; Pan, S. L.; Chen, H. M.; Su, Z.; Sun, Y.; Mutailipu, M. Versatile coordination mode of LiNaB₈O₁₃ and α- and β-LiKB₈O₁₃ via the flexible assembly of four-connected B₅O₁₀ and B₃O₇ groups. Inorg. Chem. 2016, 55, 552–554. doi: 10.1021/acs.inorgchem.5b02500
32. [32]
  Zhao, S. G.; Kang, L.; Shen, Y. G.; Wang, X. D.; Asghar, M. A.; Lin, Z. S.; Xu, Y. Y.; Zeng, S. Y.; Hong, M. C.; Luo, J. H. Designing a beryllium-free deep-ultraviolet nonlinear optical material without structural instability problem. J. Am. Chem. Soc. 2016, 138, 2961‒2964. doi: 10.1021/jacs.6b00436
33. [33]
  Zhao, S. G.; Gong, P. F.; Luo, S. Y.; Liu, S. J.; Li, L. N.; Asghar, M. A.; Khan, T.; Hong, M. C.; Lin, Z. S.; Luo, J. H. Beryllium-free Rb₃Al₃B₃O₁₀F with reinforced interlayer bonding as a deep-ultraviolet nonlinear optical crystal. J. Am. Chem. Soc. 2015, 137, 2207–2210. doi: 10.1021/ja5128314
34. [34]
  Wang, Y.; Zhang, B. B.; Yang, Z. H.; Pan, S. L. Cation-tuned synthesis of fluorooxoborates: towards optimal deep-ultraviolet nonlinear optical materials. Angew. Chem. Int. Ed. 2018, 57, 2150–2154. doi: 10.1002/anie.201712168
35. [35]
  Friedrichs, O. D.; Foster, M. D.; O'Keeffe, M.; Proserpio, D. M.; Treacy, M. M. J.; Yaghi, O. M. What do we know about three-periodic nets? J. Solid State Chem. 2005, 178, 2533–2554. doi: 10.1016/j.jssc.2005.06.037
36. [36]
  Yang, Y.; Pan, S. L.; Hou, X. L.; Dong, X. Y.; Su, X.; Yang, Z. H.; Zhang, M.; Zhao, W. W.; Chen, Z. H. Li₅Rb₂B₇O₁₄: a new congruently melting compound with two kinds of B–O one-dimensional chains and short UV absorption edge. CrystEngComm. 2012, 14, 6720–6725. doi: 10.1039/c2ce06742k
37. [37]
  Shi, G. Q.; Wang, Y.; Zhang, F. F.; Zhang, B. B.; Yang, Z. H.; Hou, X. L.; Pan, S. L.; Poeppelmeier, K. R. Finding the next deep-ultraviolet nonlinear optical material: NH₄B₄O₆F. J. Am. Chem. Soc. 2017, 139, 10645–10648. doi: 10.1021/jacs.7b05943
38. [38]
  Wang, X. F.; Wang, Y.; Zhang, B. B.; Zhang, F. F.; Yang, Z. H.; Pan, S. L. CsB₄O₆F: a congruent-melting deep-ultraviolet nonlinear optical material by combining superior functional units. Angew. Chem. Int. Ed. 2017, 56, 14119–14123. doi: 10.1002/anie.201708231
39. [39]
  Lei, B. H.; Yang, Z. H.; Pan, S. L. Enhancing optical anisotropy of crystals by optimizing bonding electron distribution in anionic groups. Chem. Commun. 2017, 53, 2818–2821. doi: 10.1039/C6CC09986F
1. [1]
  Xiangkang Jiang , Zhixing Wang , Hong Dong , Xiang Zhang , Jin Hu , Manman Chu , Yanshuai Hong , Lei Xu , Wenjie Peng , Xiqian Yu , Jiexi Wang . An in-depth understanding of Al doping homogeneity affecting the performance of LiCoO₂ at cut-off voltage over 4.6 V. Chinese Chemical Letters, 2024, 35(12): 109553-. doi: 10.1016/j.cclet.2024.109553
2. [2]
  Weiping Guo , Ying Zhu , Hong-Hua Cui , Lingyun Li , Yan Yu , Zhong-Zhen Luo , Zhigang Zou . β-Pb₃P₂S₈: A new optical crystal with exceptional birefringence effect. Chinese Chemical Letters, 2025, 36(2): 110256-. doi: 10.1016/j.cclet.2024.110256
3. [3]
  Dong-Xue Jiao , Hui-Li Zhang , Chao He , Si-Yu Chen , Ke Wang , Xiao-Han Zhang , Li Wei , Qi Wei . Layered (C5H6ON)2[Sb2O(C2O4)3] with a large birefringence derived from the uniform arrangement of π-conjugated units. Chinese Journal of Structural Chemistry, 2024, 43(6): 100304-100304. doi: 10.1016/j.cjsc.2024.100304
4. [4]
  Yu Zhou , Lin-Tao Jiang , Xiao-Ming Jiang , Bin-Wen Liu , Guo-Cong Guo . Mixed-anion square-pyramid [SbS₃I₂] units causing strong second-harmonic generation intensity and large birefringence. Chinese Chemical Letters, 2025, 36(4): 109740-. doi: 10.1016/j.cclet.2024.109740
5. [5]
  Zhiqiang Liu , Qiang Gao , Wei Shen , Meifeng Xu , Yunxin Li , Weilin Hou , Hai-Wei Shi , Yaozuo Yuan , Erwin Adams , Hian Kee Lee , Sheng Tang . Removal and fluorescence detection of antibiotics from wastewater by layered double oxides/metal-organic frameworks with different topological configurations. Chinese Chemical Letters, 2024, 35(8): 109338-. doi: 10.1016/j.cclet.2023.109338
6. [6]
  Ajay Piriya Vijaya Kumar Saroja , Yuhan Wu , Yang Xu . Improving the electrocatalysts for conversion-type anodes of alkali-ion batteries. Chinese Journal of Structural Chemistry, 2025, 44(1): 100408-100408. doi: 10.1016/j.cjsc.2024.100408
7. [7]
  Zhimin Sun , Xin-Hui Guo , Yue Zhao , Qing-Yu Meng , Li-Juan Xing , He-Lue Sun . Dynamically switchable porphyrin-based molecular tweezer for on−off fullerene recognition. Chinese Chemical Letters, 2024, 35(6): 109162-. doi: 10.1016/j.cclet.2023.109162
8. [8]
  Hailong He , Wenbing Wang , Wenmin Pang , Chen Zou , Dan Peng . Double stimulus-responsive palladium catalysts for ethylene polymerization and copolymerization. Chinese Chemical Letters, 2024, 35(7): 109534-. doi: 10.1016/j.cclet.2024.109534
9. [9]
  Yun-Xin Huang , Lin-Qian Yu , Ke-Yu Chen , Hao Wang , Shou-Yan Zhao , Bao-Cheng Huang , Ren-Cun Jin . Biochar with self-doped N to activate peroxymonosulfate for bisphenol-A degradation via electron transfer mechanism: The active edge graphitic N site. Chinese Chemical Letters, 2024, 35(9): 109437-. doi: 10.1016/j.cclet.2023.109437
10. [10]
  Shuangxi Li , Huijun Yu , Tianwei Lan , Liyi Shi , Danhong Cheng , Lupeng Han , Dengsong Zhang . NO_x reduction against alkali poisoning over Ce(SO₄)₂-V₂O₅/TiO₂ catalysts by constructing the Ce⁴⁺–SO₄²⁻ pair sites. Chinese Chemical Letters, 2024, 35(5): 108240-. doi: 10.1016/j.cclet.2023.108240
11. [11]
  Zekun Gao , Xiuli Zheng , Weimin Liu , Jie Sha , Shuaishuai Bian , Haohui Ren , Jiasheng Wu , Wenjun Zhang , Chun-Sing Lee , Pengfei Wang . GSH-activatable copper-elsinochrome off-on photosensitizer for combined specific NIR-Ⅱ two-photon photodynamic/chemodynamic therapy. Chinese Chemical Letters, 2025, 36(3): 109874-. doi: 10.1016/j.cclet.2024.109874
12. [12]
  Pan Liu , Yanming Sun , Alberto J. Fernández-Carrión , Bowen Zhang , Hui Fu , Lunhua He , Xing Ming , Congling Yin , Xiaojun Kuang . Bismuth-based halide double perovskite Cs₂KBiCl₆: Disorder and luminescence. Chinese Chemical Letters, 2024, 35(5): 108641-. doi: 10.1016/j.cclet.2023.108641
13. [13]
  Yu ZHANG , Fangfang ZHAO , Cong PAN , Peng WANG , Liangming WEI . Application of double-side modified separator with hollow carbon material in high-performance Li-S battery. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1218-1232. doi: 10.11862/CJIC.20230412
14. [14]
  Chunqing Ou , Meijia Xiao , Xinyue Zheng , Xianzhou Huang , Suleixin Yang , Yingying Leng , Xiaowei Liu , Xiuqi Liang , Linjiang Song , Yanjie You , Shaohua Yao , Changyang Gong . Programmable double-unlock nanocomplex self-supplies phenylalanine ammonia-lyase for precise phenylalanine deprivation of tumors. Chinese Chemical Letters, 2024, 35(8): 109275-. doi: 10.1016/j.cclet.2023.109275
15. [15]
  Tian Yang , Yi Liu , Lina Hua , Yaoyao Chen , Wuqian Guo , Haojie Xu , Xi Zeng , Changhao Gao , Wenjing Li , Junhua Luo , Zhihua Sun . Lead-free hybrid two-dimensional double perovskite with switchable dielectric phase transition. Chinese Chemical Letters, 2024, 35(6): 108707-. doi: 10.1016/j.cclet.2023.108707
16. [16]
  Bin Dong , Ning Yu , Qiu-Yue Wang , Jing-Ke Ren , Xin-Yu Zhang , Zhi-Jie Zhang , Ruo-Yao Fan , Da-Peng Liu , Yong-Ming Chai . Double active sites promoting hydrogen evolution activity and stability of CoRuOH/Co₂P by rapid hydrolysis. Chinese Chemical Letters, 2024, 35(7): 109221-. doi: 10.1016/j.cclet.2023.109221
17. [17]
  Jinglin CHENG , Xiaoming GUO , Tao MENG , Xu HU , Liang LI , Yanzhe WANG , Wenzhu HUANG . NiAlNd catalysts for CO₂ methanation derived from the layered double hydroxide precursor. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1592-1602. doi: 10.11862/CJIC.20240152
18. [18]
  Xingwen Cheng , Haoran Ren , Jiangshan Luo . Boosting the self-trapped exciton emission in vacancy-ordered double perovskites via supramolecular assembly. Chinese Journal of Structural Chemistry, 2024, 43(6): 100306-100306. doi: 10.1016/j.cjsc.2024.100306
19. [19]
  Cheng-Yan Wu , Yi-Nan Gao , Zi-Han Zhang , Rui Liu , Quan Tang , Zhong-Lin Lu . Enhancing self-assembly efficiency of macrocyclic compound into nanotubes by introducing double peptide linkages. Chinese Chemical Letters, 2024, 35(11): 109649-. doi: 10.1016/j.cclet.2024.109649
20. [20]
  Xin He , Feng Liu , Tao Tu . Double redox-mediated intrinsic semiconductor photocatalysis: Practical semi-heterogeneous synthesis. Chinese Chemical Letters, 2025, 36(3): 110621-. doi: 10.1016/j.cclet.2024.110621

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(300)
HTML views(1)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

A New Double Alkali Metal Borate LiRbB8O13 with Large Bandgap and Birefringence

Metrics

通讯作者: 陈斌, bchen63@163.com

A New Double Alkali Metal Borate LiRbB₈O₁₃ with Large Bandgap and Birefringence