K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure
Liu, LL (Liu, Lili); Yang, Y (Yang, Yun); Jing, Q (Jing, Qun); Dong, XY (Dong, Xiaoyu); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Wu, K (Wu, Kui)
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号120期号:33页码:18763-18770
摘要

A new borate fluoride, K5Ba10(BO3)(8)F, has been discovered through spontaneous crystallization, which is the first reported compound in the potassium barium borate fluorides system. The single-crystal X-ray structural analysis shows that K5Ba10(BO3)(8)F crystallizes in the trigonal space group R (3) over barc. The parameters of the trigonal unit cell are a = 15.293(2) angstrom, c = 22.699(3) angstrom, and Z = 6. The structure of a K5Ba10(BO3)(8)F features a perovskite-like structure, and it can be written as [K5Ba10(BO3)(8)F]FBa6. Meanwhile, the structure of K5Ba10(BO3)(8)F exhibits an intricate three-dimensional (3D) network composed of interpenetrated K-B-O net and Ba-O-F net. K5Ba10(BO3)(8)F possesses a large experimental band gap of 6.05 eV and an ultraviolet (UV) cutoff edge of about 205 nm proved by diffuse reflection spectrum. The birefringence of K5Ba10(BO3)(8)F was also evaluated by the first principles calculations. Thermal behavior and Raman spectrum of K5Ba10(BO3)(8)F were also reported in this work.

DOI10.1021/acs.jpcc.6b05489
收录类别SCI
WOS记录号WOS:000382180000046
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被引频次:13[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4878
专题中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
通讯作者Pan, SL (Pan, Shilie)
作者单位1.Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China
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Liu, LL ,Yang, Y ,Jing, Q ,et al. K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(33):18763-18770.
APA Liu, LL .,Yang, Y .,Jing, Q .,Dong, XY .,Yang, ZH .,...&Wu, K .(2016).K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure.JOURNAL OF PHYSICAL CHEMISTRY C,120(33),18763-18770.
MLA Liu, LL ,et al."K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure".JOURNAL OF PHYSICAL CHEMISTRY C 120.33(2016):18763-18770.
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