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 |
| DOI | 10.1016/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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