Synthesis, band structure, and optical properties of Ba2ZnV2O8
Graphical abstract
In this paper, the crystal structure of Ba2ZnV2O8 which possesses 1-D branchy chains formed by [ZnV2O84−]∞ is reported and the calculations of crystal energy band structure and optical response functions of this compound were done.
Introduction
During the past decades, numerous investigations have been published about the compounds found in ternary systems AO–MIIO–V2O5 (A=Mg, Sr, Ba; MII=Ni, Mn, Cu, Zn). For example, many compounds of the AMII2V2O8 family were synthesized and the magnetic properties of these compounds were studied [1], [2], [3], [4], [5]. However, the compounds with formula of A2MIIV2O8 are rarely found in these systems. To our knowledge, only Mg2CuV2O8 and Mg2NiV2O8 were found [6], [7]. On the other hand, the vanadates containing zinc in combination with alkaline-earth metals are inadequately studied [8], [9], [10]. In this paper, we report the synthesis of a new compound Ba2ZnV2O8 (1) in high temperature solution reaction and the determination of its crystal structures by single crystal X-ray diffraction (XRD). Since many zinc compounds usually have good luminescent properties, the ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS) and fluorescent spectra of the title compound have been studied. Furthermore, the calculations of crystal energy band structure and optical response functions have done in order to understand the chemical bonding properties and electronic origins of optical transition for Ba2ZnV2O8 crystal.
Section snippets
Synthesis and analysis
Polycrystalline samples of Ba2ZnV2O8 were synthesized by solid-state reactions of stoichiometric amounts of Ba(NO3) (Analytical reagent), ZnO (Analytical reagent), and V2O5 (Analytical reagent). The mixtures were ground into fine powder in a mortar of agate under ethanol and heated at 773 K for 24 h in a platinum crucible, reground, and then allowed to react at 1133 K for 48 h with several intermediate grindings. The products were analyzed by powder XRD.
Single crystal of compound 1 was grown with
Description of the crystal structure
The crystallographic analysis reveals that the asymmetric independent unit of compound 1 contains two VO4 tetrahedra, two Ba atoms and one Zn atom. In this structure, there is no detectable disorder among Ba, Zn, and V atoms. The formal oxidation state of 2+, 2+, 5+ may be assigned to Ba, Zn, and V atoms, respectively. The Zn2+ cation is tetrahedrally coordinated by four O atoms with the bond distances ranging from 1.926(31) to 1.979(12) Å. The O–Zn–O bond angles are close to 109°, showing that
Conclusions
At the present work, compound Ba2ZnV2O8 has been synthesized by high temperature solution reaction, and its crystal structure has been determined. The compound crystallizes in monoclinic system with space group P21/c. The UV-Vis DRIS and fluorescent spectra have been measured, and they show the lowest energy absorption peak at about 319 nm, and emission peak at 526 nm, respectively. The band structure of the solid state has been calculated using CASTEP code based on the density functional theory,
Supplementary material
The supplementary materials have been sent to Fachinformationszentrum Karlsruhe Abt. PROKA, 76344 EggensteinLeopoldshafen, Germany, and can be obtained by contacting the FIZ (quoting the article details and the corresponding CSD numbers: 414009.)
Acknowledgments
This investigation was based on work supported by the National Natural Science Foundation of China under projects 20373073 and 90201015, the Science Foundation of the Fujian Province (No.E0210028, and No. 2002F010), and the Foundation of State Key Laboratory of Structural Chemistry (No. 030060).
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