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Chinese Academy of Sciences Institutional Repositories Grid
Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations

文献类型:期刊论文

作者Wang, Chun-Hai1,3; Guo, Dong-Fang2,3; Li, Zhao-Fei3; Wang, Xiao-Ming3; Lin, Jian-Hua3; Zeng, Zheng-Zhi2; Jing, Xi-Ping3
刊名JOURNAL OF SOLID STATE CHEMISTRY
出版日期2012-08-01
卷号192页码:195-200
关键词Sr6y2al4o15 Crystal Structure Xrd Refinement First-principle Calculation
ISSN号0022-4596
DOI10.1016/j.jssc.2012.04.018
英文摘要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.
语种英语
WOS记录号WOS:000307028300031
出版者ACADEMIC PRESS INC ELSEVIER SCIENCE
源URL[http://ir.iccas.ac.cn/handle/121111/49905]  
专题中国科学院化学研究所
通讯作者Wang, Chun-Hai
作者单位1.CAEP, Natl Key Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621900, Peoples R China
2.Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Peoples R China
3.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
推荐引用方式
GB/T 7714
Wang, Chun-Hai,Guo, Dong-Fang,Li, Zhao-Fei,et al. Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations[J]. JOURNAL OF SOLID STATE CHEMISTRY,2012,192:195-200.
APA Wang, Chun-Hai.,Guo, Dong-Fang.,Li, Zhao-Fei.,Wang, Xiao-Ming.,Lin, Jian-Hua.,...&Jing, Xi-Ping.(2012).Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations.JOURNAL OF SOLID STATE CHEMISTRY,192,195-200.
MLA Wang, Chun-Hai,et al."Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations".JOURNAL OF SOLID STATE CHEMISTRY 192(2012):195-200.

入库方式: OAI收割

来源:化学研究所

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