Premium
Synthesis, Band and Crystal Structures, and Optical Properties of the Ternary Compound Mg 2 Te 3 O 8
Author(s) -
Lin WanFeng,
Xing QiuJu,
Ma Jun,
Zou JianPing,
Lei SiLiang,
Luo XuBiao,
Guo GuoCong
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200412
Subject(s) - monoclinic crystal system , band gap , crystallography , ternary operation , crystal structure , materials science , semiconductor , spectroscopy , thermal stability , absorption spectroscopy , single crystal , direct and indirect band gaps , infrared spectroscopy , electronic band structure , chemistry , optoelectronics , optics , physics , condensed matter physics , organic chemistry , quantum mechanics , computer science , programming language
The new spiroffite Mg 2 Te 3 O 8 ( 1 ) was prepared by hydrothemal methods and structurally characterized by single‐crystal X‐ray diffraction analysis. Compound 1 crystallizes in the space group C 2/ 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) Å 3 . 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.