New quinternary selenides: Syntheses, characterizations, and electronic structure calculations

Five quinternary selenides, Sr2.63Y0.37Ge0.63Sb2.37Se8 (I), Sr2.63La0.37Ge0.63Sb2.37Se8 (II), Sr2.71La0.29Sn0.77Bi2.23Se8 (III), Ba2.67La0.33Sn0.67Sb2.33Se8 (IV), and Ba2.67La0.33Sn0.67Bi2.33Se8 (V), were synthesized by solid-state reaction in fused silica tubes. These compounds are isostructural an...

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Bibliographic Details
Published in:Journal of solid state chemistry 2013-06, Vol.202, p.154-160
Main Authors: Chung, Ming-Yan, Lee, Chi-Shen
Format: Article
Language:English
Subjects:
Alkaline earth metal
ALKALINE EARTH METALS
Condensed matter: structure, mechanical and thermal properties
Crystal structure
Electrical resistivity
ELECTRONIC STRUCTURE
Electronics
Exact sciences and technology
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
MONOCRYSTALS
ORTHORHOMBIC LATTICES
Physics
Quinternary
Rare earth metal
RARE EARTHS
Reflectivity
Selenide
SELENIDES
SILICA
Site preference
SOLIDS
SPACE GROUPS
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
SYNTHESIS
Tubes (electronic)
X-RAY DIFFRACTION
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Summary:Five quinternary selenides, Sr2.63Y0.37Ge0.63Sb2.37Se8 (I), Sr2.63La0.37Ge0.63Sb2.37Se8 (II), Sr2.71La0.29Sn0.77Bi2.23Se8 (III), Ba2.67La0.33Sn0.67Sb2.33Se8 (IV), and Ba2.67La0.33Sn0.67Bi2.33Se8 (V), were synthesized by solid-state reaction in fused silica tubes. These compounds are isostructural and crystallize in the Sr3GeSb2Se8 structural-type, which belongs to the orthorhombic space group Pnma (no. 62). Three structural units, [MSe3]∞1, [M4Se10]∞1 (M=Tt, Pn) and M′ (M′=groups II and III element), comprise the entire one-dimensional structure, separated by M′. Measurements of electronic resistivity and diffused reflectance suggest that IV and V have semiconducting properties. Electronic structure calculations confirm the site preferences of Sr/La element discovered by crystal structure refinement. Quinternary selenides Ae2.67M0.33Tt0.67Pn2.33Se8 (Ae, M, Tt, Pn=Sr/Ba, Y/La, Ge/Sn, Sb/Bi) were synthesized and their site preferences were characterized by single-crystal X-ray diffraction and electronic structure calculation. [Display omitted] •Five new quinternary selenides were synthesized and characterized.•Structural units, [MSe3]∞1 and [M4Se10]∞1 (M=Tt, Pn), construct the one-dimensional structure.•Calculations of electronic structure confirm site preference of Sr/La sites.
ISSN:0022-4596
1095-726X
DOI:10.1016/j.jssc.2013.03.025