Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K2BaPO4F
Zhang, MS (Zhang, Mei-Si); Chang, LX (Chang, Li-Xian); Wang, L (Wang, Li); Hojahmat, M (Hojahmat, Mehriban); Abudoureheman, M (Abudoureheman, Maierhaba)
2018
Source PublicationINORGANIC CHEMISTRY COMMUNICATIONS
ISSN1387-7003
Volume93Issue:7Pages:110-114
Abstract

A new barium potassium phosphate fluoride K2BaPO4F has been successfully synthesized by solid-state reaction. Single-crystal X-ray diffraction analysis reveals that it crystallizes in tetragonal space group of 14/mcm with a = 7.026(1) angstrom, b = 7.026(1) angstrom, c = 11.279(4) angstrom, V = 556.8(2) angstrom(3), and Z = 4. The structure consists of the [PO4] tetrahedral groups (A-site) and the F-centered octahedral [FK4Ba2] groups (B-site), which link together through vertices to form the perovskite-type framework and can be represented as ABX(3). The UV-Vis-NIR spectrum shows that K2BaPO4F possesses a short cut-off wavelength below 190 nm, which indicates that it may be applied in the deep-UV region. The calculated band structures and the density of states based on first-principles calculations indicate that K2BaPO4F is an indirect band gap compound. In addition, IR spectroscopy and thermal stability of K2BaPO4F are also reported in this work.

KeywordPhosphate Fluoride Perovskite-type Deep-uv
DOI10.1016/j.inoche.2018.05.013
Indexed BySCI
WOS IDWOS:000438322600024
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5522
Collection中国科学院特殊环境功能材料与器件重点试验室
Affiliation1.Xinjiang Normal Univ, Coll Chem & Chem Engn, Urumqi 830054, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China
Recommended Citation
GB/T 7714
Zhang, MS ,Chang, LX ,Wang, L ,et al. Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K2BaPO4F[J]. INORGANIC CHEMISTRY COMMUNICATIONS,2018,93(7):110-114.
APA Zhang, MS ,Chang, LX ,Wang, L ,Hojahmat, M ,&Abudoureheman, M .(2018).Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K2BaPO4F.INORGANIC CHEMISTRY COMMUNICATIONS,93(7),110-114.
MLA Zhang, MS ,et al."Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K2BaPO4F".INORGANIC CHEMISTRY COMMUNICATIONS 93.7(2018):110-114.
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