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Cationic Site-Preference in the Yb14-x,CaxAlSb11 (4.81 <= x <= 10.57) Series: Theoretical and Experimental Studies

Title
Cationic Site-Preference in the Yb14-x,CaxAlSb11 (4.81 <= x <= 10.57) Series: Theoretical and Experimental Studies
Authors
Nam, GnuJang, EunyoungJo, HongilHan, Mi-KyungKim, Sung-JinOk, Kang MinYou, Tae-Soo
Ewha Authors
김성진한미경
SCOPUS Author ID
김성진scopus; 한미경scopus
Issue Date
2016
Journal Title
MATERIALS
ISSN
1996-1944JCR Link
Citation
vol. 9, no. 7
Keywords
Zintl phasessingle-crystal X-ray diffractionsite preferenceelectronic structuremixed cations
Publisher
MDPI AG
Indexed
SCIE; SCOPUS WOS
Abstract
Four quaternary Zintl phases with mixed-cations in the Yb14-xCaxAlSb11 (4.81 <= x <= 10.57) series have been synthesized by using the arc -melting and the Sn metal-flux reaction methods, and the isotypic crystal structures of the title compounds have been characterized by both powder and single-crystal X-ray diffraction (PXRD and SXRD) analyses. The overall crystal structure adopting the Ca14AlSb11-type can be described as a pack of four different types of the spiral -shaped one-dimensional octahedra chains with various turning radii, each of which is formed by the distorted ((Yb/Ca)Sb-6) octahedra. Four symmetrically-independent cationic sites contain mixed occupations of Yb2+ and Ca2+ with different mixing ratios and display a particular site preference by two cationic elements. Two hypothetical structural models of Yb4Ca10AlSb11 with different cationic arrangements were designed and exploited to study the details of site and bond energies. QVAL values provided the rationale for the observed site preference based on the electronegativity of each atom. Density of states (DOS) curves indicated a semiconducting property of the title compounds, and crystal orbital Hamilton population (COHP) plots explained individual chemical bonding between components. Thermal conductivity measurement was performed for Yb-8.42(4)Ca5.58AlSb11, and the result was compared to compounds without mixed cations.
DOI
10.3390/ma9070553
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자연과학대학 > 화학·나노과학전공 > Journal papers
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