Synthesis,Band and Crystal Structures,and Optical Properties of the Ternary Compound Mg2Te3O8 |
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| Authors: | Wan‐Feng Lin Qiu‐Ju Xing Jun Ma Jian‐Ping Zou Si‐Liang Lei Xu‐Biao Luo Guo‐Cong Guo |
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| Affiliation: | 1. Key Laboratory of Jiangxi Province, for Ecological Diagnosis‐Remediation and Pollution Control, Nanchang Hangkong University, Nanchang, Jiangxi 330063, P. R. China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China |
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| Abstract: | The new spiroffite Mg2Te3O8 ( 1 ) was prepared by hydrothemal methods and structurally characterized by single‐crystal X‐ray diffraction analysis. Compound 1 crystallizes in the space group C2/c of the monoclinic system with two formula units in a cell: a = 12.6030(7), b = 5.2254(3), c = 11.6331(7) Å, β = 98.6960(10)°, V = 757.30(8) Å3. The structure features a 3D open‐framework with spiroffite topology that has large tunnels approximately 3.2 × 5.5 Å. The optical properties and thermal stability of 1 were characterized by UV and IR spectroscopy as well as TG. Calculations of the electronic band structure along with the density of states (DOS) indicate that the present compound is a semiconductor with an indirect band gap, and that the optical absorption is mainly originated from the charge transitions from O‐2p state to Te‐5p and Te‐5s states. |
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| Keywords: | Alkaline‐earth metals Band structure Crystal structure Tellurites Optical properties |
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