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摘要:
A new barium aluminoborate, Ba6Al4B14O33, has been synthesized by the high-temperature solution reaction at 700 degrees C. The single-crystal XRD analysis showed that it crystallizes in a new structure type with space group PI, a=7.0070(14) A, b=13.880(3) A, c =14.702(3) A, alpha=86.48(3)degrees, beta=88.99(3)degrees, gamma=83.46(3)degrees, V=1417.8(5) A(3), and Z=2. The fundamental building blocks in this structure are AlO4 tetrahedra, BO3 triangles, [Al4O14](16-) groups composed of two AlO4 tetrahedra and two AlO5 trigonal bipyramids, [B6O14](10-) groups formed by one BO3 triangle bonded to one [B5O12](9-) double ring, and [B6O13](8-) groups consisting of one BO3 triangle linked to one [B5O11](7-) double ring. They are held together via common O atoms to form a 3D network, with intersecting open channels accommodating Ba2+ cations. The existence of both BO3 and BO4 groups is confirmed by FT-IR spectrum and an optical band gap of 3.44 eV is obtained from UV-VIS diffuse reflectance spectrum. Solid-state fluorescence spectrum has also been studied exhibiting the maximum emission peak at around 527 nm. Band structure calculations by the density functional theory method indicate that it is a direct band-gap insulator.
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JOURNAL OF SOLID STATE CHEMISTRY
ISSN: 0022-4596
年份: 2017
卷: 245
页码: 174-183
3 . 3 0 0
JCR@2022
ESI学科: CHEMISTRY;
ESI高被引阀值:212
中科院分区:3