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Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K2BaPO4F

Publication date:

July 2018


Source:Inorganic Chemistry Communications, Volume 93

Author(s): Mei-Si Zhang, Li-Xian Chang, Li Wang, Mehriban Hojahmat, Maierhaba Abudoureheman

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 I4/mcm with a = 7.026(1) Å, b = 7.026(1) Å, c = 11.279(4) Å, V = 556.8(2) Å3, 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 ABX3. 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.
Graphical abstract




Authors:   Author(s): Mei-Si Zhang, Li-Xian Chang, Li Wang, Mehriban Hojahmat, Maierhaba Abudoureheman
Journal:   Inorganic Chemistry Communications
Volume:   93
Year:   2018
Pages:   110
DOI:   10.1016/j.inoche.2018.05.013
Publication date:   03-Jun-2018
Facts, background information, dossiers
  • perovskite
  • wavelength
  • thermal stability
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