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  • 1
    ISSN: 0044-2313
    Keywords: β-Li3TiF6 ; crystal structure ; band structure ; Jahn Teller effect ; magnetism ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Darstellung, Kristallstruktur und magnetische Eigenschaften von β-Li3TiF6 = Li2[4]Li7[6](TiF6)(TiF6)2 - ein Doppelfluorid?Purpurfarbene Einkristalle von β-Li3TiF6 wurden durch Erhitzen eines Gemenges von LiF und TiF3 (3 : 1) bei 820°C unter Argon erhalten. β-Li3TiF6 kristallisiert in C2/c mit a = 14.452(2) Å, b = 8.798(1) Å, c = 10.113(1) Å und β = 96.30(1)º. Die Struktur ist isotyp mit β-Li3VF6 und enthält isolierte gestauchte TiF6-Oktaeder (dTi-F = 1.91-2.01 Å). Die magnetischen Eigenschaften von β-Li3TiF6 untersucht und diskutiert. Die Bindungsverhältnisse werden anhand von Bandstruktur Rechnungen und Berechnungen des Madelunganteils der Gitterenergie, MAPLE, diskutiert.
    Notes: Purple colored single crystals of the β-modification of Li3TiF6 have been prepared by heating an appropriate mixture of LiF and TiF3 at 820°C under an argon atmosphere. β-Li3TiF6 crystallizes in C2/c with a = 14.452(2) Å, b = 8.798(1) Å, c = 10.113(1) Å and β = 96.30(1)º. The structure is isotypic to β-Li3VF6 and contains isolated compressed TiF6 octahedra (dTi-F = 1.91-2.01 Å). Magnetic properties of β-Li3TiF6 were studied and discussed. Band structure calculations and calculations of the Madelung part of the lattice energy, MAPLE, were performed to discuss the chemical bonding.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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