Crystal structure of Sr{sub 6}Y{sub 2}Al{sub 4}O{sub 15}: XRD refinements and first-principle calculations
- College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000 (China)
- Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)
The ternary oxide phase Sr{sub 6}Y{sub 2}Al{sub 4}O{sub 15} (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(Y{sub 1/3}Al{sub 2/3})O{sub 2.5} and has a monoclinic C2 (S.G. No. 5) unit cell with the unit cell parameters: a=17.597(1) A, b=5.7408(1) A, c=7.6860(1) A, {beta}=90.7659(3) Degree-Sign , V{sub cell}=776.37(1) A{sup 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 {approx}4.3 eV and a direct band gap {approx}4.4 eV, which is wide to be transparent to UV and visible lights. We also synthesized other rare-earth isomorphs Sr{sub 6}Ln{sub 2}Al{sub 4}O{sub 15} (Ln=Tb, Dy, Ho, Er, Tm, Yb and Lu) and obtained their cell parameters. - Graphical abstract: Sr{sub 6}Y{sub 2}Al{sub 4}O{sub 15} has a monoclinic unit cell with space group C2 (5) with unit cell parameters: a=17.597(1) A, b=5.7408(1) A, c=7.6860(1) A, {beta}=90.7659(3) Degree-Sign . Highlights: Black-Right-Pointing-Pointer Sr{sub 6}Y{sub 2}Al{sub 4}O{sub 15} (SYA) has an oxygen-deficient perovskite structure Sr(Y{sub 1/3}Al{sub 2/3})O{sub 2.5}. Black-Right-Pointing-Pointer SYA shows C2 symmetry: a=17.597(1) A, b=5.7408(1) A, c=7.6860(1) A, {beta}=90.7659(3) Degree-Sign . Black-Right-Pointing-Pointer SYA has an indirect band gap {approx}4.3 eV and a direct band gap {approx}4.4 eV.
- OSTI ID:
- 22131122
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 192; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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