1. Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations
- Author
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Jianhua Lin, Xiping Jing, Zhaofei Li, Chun-Hai Wang, Dong-Fang Guo, Xiaoming Wang, and Zheng-Zhi Zeng
- Subjects
Chemistry ,Crystal structure ,Condensed Matter Physics ,Electronic, Optical and Magnetic Materials ,Inorganic Chemistry ,Crystallography ,Phase (matter) ,Materials Chemistry ,Ceramics and Composites ,Direct and indirect band gaps ,Physical and Theoretical Chemistry ,Ternary operation ,Electronic band structure ,Powder diffraction ,Monoclinic crystal system ,Perovskite (structure) - Abstract
The ternary oxide phase Sr6Y2Al4O15 (SYA) was synthesized and the crystal structure was determined by using the X-ray powder diffraction data. Structure of the phase can be considered as an oxygen-deficient perovskite Sr(Y1/3Al2/3)O-2.5 and has a monoclinic C2 (S.G. No. 5) unit cell with the unit cell parameters: a=17.597(1) angstrom, b=5.7408(1) angstrom, c=7.6860(1) angstrom. beta =90.7659(3)degrees, V-cell =776.37(1) angstrom(3), Z=2. By bond parameter analysis and first-principle calculations, we confirmed the reasonability of our crystal structure model. According to the calculated band structure, SYA has an indirect band gap similar to 4.3 eV and a direct band gap similar to 4.4 eV, which is wide to be transparent to UV and visible lights. We also synthesized other rare-earth isomorphs Sr(6)Ln(2)Al(4)O(15) (Ln=Tb, Dy, Ho, Er, Tm, Yb and Lu) and obtained their cell parameters. (C) 2012 Elsevier Inc. All rights reserved.
- Published
- 2012