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Materials 2016, 9(7), 553; doi:10.3390/ma9070553

Cationic Site-Preference in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57) Series: Theoretical and Experimental Studies

1
Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 28644, Korea
2
Department of Chemistry, Chung-Ang University, Seoul 06974, Korea
3
Department of Chemistry and Nano Science, Ewha Woman University, Seoul 03760, Korea
These authors are equally contributed to this work.
*
Author to whom correspondence should be addressed.
Academic Editor: Anke Weidenkaff
Received: 23 May 2016 / Revised: 21 June 2016 / Accepted: 1 July 2016 / Published: 8 July 2016
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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)Sb6) 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 Yb8.42(4)Ca5.58AlSb11, and the result was compared to compounds without mixed cations. View Full-Text
Keywords: Zintl phases; single-crystal X-ray diffraction; site preference; electronic structure; mixed cations Zintl phases; single-crystal X-ray diffraction; site preference; electronic structure; mixed cations
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Nam, G.; Jang, E.; Jo, H.; Han, M.-K.; Kim, S.-J.; Ok, K.M.; You, T.-S. Cationic Site-Preference in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57) Series: Theoretical and Experimental Studies. Materials 2016, 9, 553.

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