Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations

被引：22

作者：

Wang, Chun-Hai ^{[1
,3
]}

Guo, Dong-Fang ^{[2
,3
]}

Li, Zhao-Fei ^{[3
]}

Wang, Xiao-Ming ^{[3
]}

Lin, Jian-Hua ^{[3
]}

Zeng, Zheng-Zhi ^{[2
]}

Jing, Xi-Ping ^{[3
]}

机构：

[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

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2012年 / 192卷

关键词：

Sr6Y2Al4O15; Crystal structure; XRD refinement; First-principle calculation; X-RAY; POWDER DATA; Y3AL5O12-CE PHOSPHOR; VACUUM-ULTRAVIOLET; DIFFRACTION DATA; COMPOUND; PRESSURE; AL2Y4O9; YALO3; AL;

D O I：

10.1016/j.jssc.2012.04.018

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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.

引用

页码：195 / 200

页数：6