Crystal structure and chemical bonding of the intermetallic Zintl phase Yb 11AlSb 9

Sofie Kastbjerg, Catherine A. Uvarov, Susan M. Kauzlarich, Yu Sheng Chen, Eiji Nishibori, Mark A. Spackman, Bo Brummerstedt Iversen

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Abstract

High resolution single crystal synchrotron X-ray diffraction data measured at 15(2) K were used to solve the structure of the complex intermetallic Zintl phase, Yb 11AlSb 9 (space group Iba2), made up of Yb cations and polyanions along with isolated Sb anions. The 15(2) K cell parameters are a = 11.7383(4) Å, b = 12.3600(4) Å, c = 16.6796(6) Å. The temperature dependence of the structure was investigated through high resolution synchrotron powder X-ray diffraction (PXRD) data measured from 90 K to 1000 K. Rietveld refinements of the crystal structure revealed near linear thermal expansion of Yb 11AlSb 9 with expansion coefficients of 1.49(2) × 10 -5 K -1, 1.71(3) × 10 -5 K -1, 1.13(1) × 10 -5 K -1 for a, b and c, respectively. The chemical bonding in Yb 11AlSb 9 was analyzed using atomic Hirshfeld surfaces, and the analysis supports the presence of the structural elements of Yb cations, [AlSb 4] 9- tetrahedra, [Sb 2] 4- dimers and isolated Sb 3- anions. However, indications of interatomic interactions between the Zintl anions and the Yb cations were also observed.

Original languageEnglish (US)
Pages (from-to)10347-10353
Number of pages7
JournalDalton Transactions
Volume41
Issue number34
DOIs
StatePublished - Sep 14 2012

ASJC Scopus subject areas

  • Inorganic Chemistry

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    Kastbjerg, S., Uvarov, C. A., Kauzlarich, S. M., Chen, Y. S., Nishibori, E., Spackman, M. A., & Iversen, B. B. (2012). Crystal structure and chemical bonding of the intermetallic Zintl phase Yb 11AlSb 9 Dalton Transactions, 41(34), 10347-10353. https://doi.org/10.1039/c2dt30278k