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  • 1
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 620 (1994), S. 659-664 
    ISSN: 0044-2313
    Keywords: Tantalate Li7[TaO6] ; Single Crystals ; Crystal Structure ; MAPLE ; Charge Distribution ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Tantalates ‘rich in Cations’ On Li7[TaO6]For the first time, colourless single crystals of Li7[TaO6] were grown by annealing intimate mixtures of Li2O and Ta2O5 (Li:Ta = 7,7:1) in closed Ni-cylinders (1 000°C, 156 d). [Trigonal-rhomboedral with a = 535.8(1) pm, c = 1 507.3(3) pm, c/a = 2.81/Guinier-Simon-powder data; Z = 3. Space group R3 for the part Li(1)6TaO6 and presumably P3 for Li7TaO6, including Li(2)].The crystal structure was solved by four-cycle-diffractometer data [Mo—Kα, 331 from 331 Io(hkl), R = 1.99%, Rw = 1.96%], parameters see text.The positions of anions correspond to the motif of a hexagonal closest packing of spheres, obviously deformed (with MEFIR of O2- space filling corresponds to 69.8% instead of expected 73.2%. 1/3 of the octahedron holes are ordered occupied by Ta and Li(2), 1/2 of the tetrahedral holes likewise ordered by Li(1). All polyhedra of coordination of the anions are trigonal prisms.The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, these calculated via Mean Fictive Ionic Radii, as well as charge distribution ‘CHARDI’ are calculated and discussed.
    Notes: Erstmals wurden farblose Einkristalle von Li7[TaO6] durch Tempern inniger Gemenge von Li2O und Ta2O5 (Li:Ta = 7,7:1) in einem verschlossenen Ni-Zylinder (1 000°C, 156 d) dargestellt trigonal-rhomboedrisch; a = 535,8(1) pm, c = 1 507,3(3) pm, c/a = 2,81/Guinier-Simon-Pulverdaten; Z = 3. Raumgruppe R3 für den Li(1)6TaO6-Teil; vermutlich P3 für Li(1)6Li(2)1[TaO6].Die Kristallstruktur wurde mittels Vierkreisdiffraktometerdaten [Mo—Kα, 331 von 331 Io(hkl), R = 1,99%, Rw = 1,96%] bestimmt, Parameter siehe Text.Es liegt bezüglich der Anionen im Prinzip das Motiv einer hexagonal-dichtesten Kugelpackung vor; die Verzerrung ist deutlich mit MEFIR(O2-) = 154,3 pm beträgt die Raumerfüllung 69,8% statt ideal 73,2%). Es sind 2 der 6 Oktaeder- (mit Ta bzw. Li(2)) und 6 der 12 Tetrederlücken mit Li(1) besetzt. Alle Koordinationspolyeder um O sind trigonale Prismen.Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, sowie die Ladungsverteilung ‘CHARDI’ wurden berechnet und diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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