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33750148352
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note
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2 (Messer Griesheim, 99.999 %, purified with a Merck BTS catalyst) for 24 h at 1023 K] and the respective metals, M (Alfa, > 99.9 %) in tantalum crucibles at temperatures of 1123 K for 48 h under an Ar atmosphere (Messer Griesheim, 99.999 %, purified with a Merck BTS catalyst). Repeated reactions with intermediate regrinding and reforming of pellets were employed. Small amounts of needlelike single crystals were prepared by using a small excess of Ca in the reaction mixtures.
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18
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33750196400
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note
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-3. The x values were determined by adding up the electron density within the channels under the assumption of exclusive occupation by metal. Further details on the crystal-structure investigation may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49) 7247-808-666; e-mail: crysdata@fiz-karlsruhe.de), on quoting the depository numbers CSD-416506, -416502, -416501, and -416500.
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20
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33750144880
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note
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S = 1.2 mm) with field emission gun was operated at 300 kV. Selected-area electron-diffraction patterns were registered on photographic film and with a Gatan US-CCD camera (2048 x 2048 pixels). Microcrystallites appropriate for ED were prepared in a glove box (argon atmosphere) by finely crushing the polycrystalline compound. The hypersensitive specimens were mounted in standard holders and transferred to the microscope by using an inert gas shuttle system.
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26
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29744443743
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a) H. Fujihisa, Y. Akahama, H. Kawamura, Y. Gotoh, H. Yamawaki, M. Sakashita, S. Takeya, K. Honda, Phys. Rev. B 2005, 72, 132 103;
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Takeya, S.7
Honda, K.8
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27
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33645539920
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b) M. I. McMahon, L. F. Lundegaard, C. Hejny, S. Falconi, R. J. Nelmes, Phys. Rev. B 2006, 73, 134 102.
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29
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33645898818
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In the scalar-relativistic calculations, the exchange and correlation potential of Perdew and Wang (J. P. Perdew, Y. Wang, Phys. Rev. B 1992 45, 13 244) was used. As the basis sets, Ga (3s, 3p, 3d, 4s, 4p), Ag and In (4s, 4p, 4d, 5s, 5p), and Tl (5s, 5p, 5d, 6s, 6p) states were employed. The lower lying states were treated fully relativistically as core states. A k mesh of 1056 points (30 intervals along the chain direction) in the irreducible part of the Brillouin zone (12 000 in the full zone) was used to ensure accurate total energies, density of states and band-structure information.
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Perdew, J.P.1
Wang, Y.2
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30
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33750195524
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note
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obs/calcd 12.5(1)/12.2 wt. %. Impurities of O, H, and C were not detected (limits of detection: C ≤ 0.1; H ≤ 0.005; O ≤ 0.05 wt %).
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