Synthesis, crystal structure, spectrum properties, and electronic structure of a new barium aluminoborate, Ba sub(8)[(Al sub(6) super(IV))(Al sub(2) super(IV))(Al sub(2) super(V))B sub( 12) super(III)O sub(41)] sub( infinity )

A new barium aluminoborate, Ba sub(8)[(Al sub(6) super(IV))(Al sub(2) super(IV))(Al sub(2) super(V))B sub( 12) super(III)O sub(41)] sub( infinity ), has been prepared by solid state reaction method below 770 degree C, with adding Bi sub(2)O sub(3) as a flux. Single-crystal XRD analysis showed that i...

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Published inJournal of alloys and compounds Vol. 511; no. 1; pp. 74 - 80
Main Authors Chen, Xuean, Chu, Zhipeng, Chang, Xinan, Zang, Hegui, Xiao, Weiqiang
Format Journal Article
LanguageEnglish
Published 15.01.2012
Subjects
Band spectra
Banded structure
Cations
Channels
Charge
Crystal structure
Mathematical analysis
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Summary:A new barium aluminoborate, Ba sub(8)[(Al sub(6) super(IV))(Al sub(2) super(IV))(Al sub(2) super(V))B sub( 12) super(III)O sub(41)] sub( infinity ), has been prepared by solid state reaction method below 770 degree C, with adding Bi sub(2)O sub(3) as a flux. Single-crystal XRD analysis showed that it crystallizes in the triclinic space group [inline image] with a = 9.2437(11) a, b = 9.8100(12) a, c = 11.0830(14) a, alpha = 76.130(10) degree , beta = 73.550(9) degree , gamma = 77.990(10) degree , Z = 1. The crystal structure contains Latin capital H letter shaped Al sub(6)O sub(19) super(20-) groups built up from six corner-sharing AlO sub(4) tetrahedra. The Al sub(6)O sub(19) super(20-) groups, AlO sub(4) tetrahedra, AlO sub(5) trigonal bipyramids, and BO sub(3) triangles are linked to form a two-dimensional [(Al sub(6) super(IV))(Al sub(2) super(IV))(AVl sub(2))B12 super(III)O41] super(16-) layer by sharing O vertices. The layers are stacked along the c-axis, with the interlayer void spaces and intralayer open channels occupied by Ba super(2+) cations to balance charge. The IR spectrum further confirmed the presence of BO sub(3) groups. UV-Vis diffuse reflectance spectrum showed a band gap of about 3.10 eV. Solid-state fluorescence spectrum exhibited a broad emission band at around 430 nm. Band structure calculations indicated that it is a direct band material with the calculated band gap (3.25 eV) close to the observed one.
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ISSN:0925-8388
DOI:10.1016/j.jallcom.2011.08.047