Endohedral Ten‐Vertex Clusters [Ga@Tl <sub>10</sub> ] <sup>8−</sup> in the Mixed Trielides <i>A</i> <sub>8</sub> GaTl <sub>10</sub> ( <i>A</i> =K, Rb, Cs)
نویسندگان
چکیده
The mixed Ga/Tl trielides A8GaTl10 (A=K, Rb, Cs), which were yielded from stoichiometric melts of the elements, crystallize in tetragonal K8ZnIn10-type structure (SG P4/nnc, a=1018.58(3)/1047.14(6)/1077.74(10), c=1363.71(5)/1400.07(8)/1435.4(2) pm, Z=2, R1=0.0187/0.0209/0.0218 for A=K/Rb/Cs). structures contain isolated ten-vertex endohedral Ga-centered clusters [[email protected]10]8−, Tl atoms adopt a bicapped square antiprismatic shape. Although crystallographic point group is 422 only, cluster shape deviates only slightly ideal m2 (D4d) symmetry. Ga−Tl distances two axial Tl(1) are with 305 to 312 pm significantly longer than eight Ga−Tl(2) bonds (approx. 290 pm). enclosed by shell 24 (4 : 8 4) alkali cations. For K8GaTl10 and Zn-analog K8ZnTl10 band calculated within framework APW+lo DFT method. Whereas electron precise 10d+40 valence zinc compound exhibits expected small gap, 41 v.e. radical half-occupied crossing Fermi level. As shown energy-selected density plots, large DOS at level results a1 state dominated apical pz contributions, consistent molecular studies related clusters. bonding features title compounds thus intermediate between Zn-trielide protected]10]8− 10d+42 systems like protected]10]2−.
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ژورنال
عنوان ژورنال: Zeitschrift für anorganische und allgemeine Chemie
سال: 2022
ISSN: ['0044-2313', '1521-3749']
DOI: https://doi.org/10.1002/zaac.202200204