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K and Ba distribution in the structures of the clathrate compounds KxBa16−x(Ga,Sn)136 (x = 0.8, 4.4, and 12.9) and KxBa8−x(Ga,Sn)46 (x = 0.3)

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Studies of the K–Ba–Ga–Sn system produced the clathrate compounds K0.8(2)Ba15.2(2)Ga31.0(5)Sn105.0(5) [a = 17.0178 (4) Å], K4.3(3)Ba11.7(3)Ga27.4(4)Sn108.6(4) [a = 17.0709 (6) Å] and K12.9(2)Ba3.1(2)Ga19.5(4)Sn116.5(4) [a = 17.1946 (8) Å], with the type‐II structure (cubic, space group Fdm), and K7.7(1)Ba0.3(1)Ga8.3(4)Sn37.7(4) [a = 11.9447 (4) Å], with the type‐I structure (cubic, space group Pmn). For the type‐II structures, only the smaller (Ga,Sn)24 pentagonal dodecahedral cages are filled, while the (Ga,Sn)28 hexakaidecahedral cages remain empty. The unit‐cell volume is directly correlated with the K:Ba ratio, since an increasing amount of monovalent K occupying the cages causes a decreasing substitution of the smaller Ga in the framework. All three formulae have an electron count that is in good agreement with the Zintl–Klemm rules. For the type‐I compound, all framework sites are occupied by a mixture of Ga and Sn atoms, with Ga showing a preference for Wyckoff site 6c. The (Ga,Sn)20 pentagonal dodecahedral cages are occupied by statistically disordered K and Ba atoms, while the (Ga,Sn)24 tetrakaidecahedral cages encapsulate only K atoms. Large anisotropic displacement parameters for K in the latter cages suggest an off‐centering of the guest atoms.
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Document Type: Research Article

Affiliations: Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA

Publication date: April 15, 2013

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