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  • 1
    ISSN: 0044-2313
    Keywords: Niobate KLi4NbO5 ; dimeric anion [Nb2O10] ; new type of structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The First Diniobate with ‘Isolated’ Anions: KLi4[NbO5]=K2Li8[Nb2O10] [1].By heating of well ground mixtures of the binary oxides [K2O, Li2O, Nb2O5, K:Li:Nb=1.1:4.4:1, Pt-tube, 1100°C, 3d] colourless, triclinic single crystals of KLi4NbO5 have been prepared for the first time: space group P1 (Nr. 2) with a=816.9(2) pm, b=592.2(2) pm, c=589.7(2) pm, α=121.00(2)º, β=91.78(2)°, γ=99.23(2)°, Z=2.The crystal structure was solved by four-cycle diffractometer data [Mo-Kα, 1386 from 1386 Io(hkl), R=3.4%, Rw=2.6%], parameters see text.Characteristic for this structure are “isolated” groups of [Nb2O10] and the tetrahedral coordination of Li(1), Li(2), and Li(3). Li(4) has a tetragonal-pyramidal coordination.The structural relations are deduced by Schlegel Diagrams. The Madelung Part of Lattice Energy, MAPLE, the Effective Coordination Numbers, ECoN and the charge distribution have been calculated and discussed.
    Notes: Erstmals wurden farblose, trikline Einkristalle von KLi4NbO5 durch Tempern inniger Gemenge der binären Oxide [K2O, Li2O, Nb2O5, K:Li:Nb=1,1:4,4:1, Pt-Rohr, 1 100°C, 3 d] erhalten: Raumgruppe P1 (Nr. 2) mit a=816,9(2) pm, b=592,2(2) pm, c=589,7(2) pm, α=121,00(2)°. β=91,78(2)°, γ=99,23(2)°, Z=2.Die Kristallstruktur wurde mittels Vierkreisdiffraktometerdaten [Mo-Kα, 1386 von 1386 Io (hkl), R=3,4%, Rw=2,6%] bestimmt, Parameter siehe Text.Neben isolierten “zweikernigen” Baugruppen [Nb2O10] fällt auf, daß Li(1), Li(2) und Li(3) verzerrt tetraedrisch von 4 O2-, Li(4) jedoch tetragonal-pyramidal umgeben ist.Der Aufbau wird über Schlegel-Diagramme beschrieben. Der Madelunganteil der Gitterenergie, MAPLE, Effektive Koordinationszahlen, ECoN und die Ladungsverteilung wurden berechnet und diskutiert.
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  • 2
    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.
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 617 (1992), S. 45-52 
    ISSN: 0044-2313
    Keywords: Ba3NaNbO6 ; Ba3NaTaO6 ; single crystals ; crystal structure ; MAPLE calculation ; charge distribution ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Oxometallates of a new Type: On Ba3NaNbO6 and Ba3NaTaO6For the first time in form of colourless, transparent single crystals of Ba3NaNbO6 [annealed mixtures of BaO, Na2O and Nb2O5, Ba : Na : Nb = 3.3 : 1.1 : 1, Ni-cylinder, 1100°C, 3d] as well as Ba3NaTaO6 [annealed mixtures of BaO, Na2O and Ta2O5, Ba : Na : Ta = 3.3 : 1.1 : 1, Ni-cylinder, 1100°C, 3d] have been prepared.The crystal structure was solved by fourcycle-diffractometer data [Ba3NaNbO6: Mo—Kα, 356 out 356 I0 (hkl), space group R3c with a = 1026.6(1)pm, c = 1195.3(2)pm (Guinier-Simon powder data), Z = 6, R = 2.4%, Rw = 2.0% and Ba3NaTaO6: Ag—Kα, 498 out of 498 I0 (hkl), space group R3c with a = 1027.6(1)pm, c = 1196.0(2)pm (Guinier-Simon powder data), Z = 6, R = 4.9%, Rw = 4.4%], parameters see text.The Ba3M part of structure (M = Nb, Ta) corresponds to a slightly (hexagonal) deformed Nb3Al arrangement with Na inserted along [001] between adjacent Mv, which are nearly perfectly octahedrally surrounded by 6 O.The structural relations are deduced by Schlegel Diagrams. The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, the latter derived from Mean Effective Ionic Radii, MEFIR, as well as Charge Distribution, CHARDI, are calculated.
    Notes: Erstmals wurde in Form farbloser, transparenter Einkristalle Ba3NaNbO6 [aus innigen Gemengen von BaO, Na2O und Nb2O5, Einwaage vor dem Verreiben: Ba : Na : Nb = 3,3 : 1,1 : 1, Ni-Zylinder, 1100°C, 3d] sowie Ba3NaTaO6 [aus Gemengen von BaO, Na2O und Ta2O5, Ba : Na : Ta = 3,3 : 1,1 : 1, Ni-Zylinder, 1100°C, 3d] dargestellt.Die Kristallstruktur wurde mittels Vierkreisdiffraktometerdaten [Ba3NaNbO6: Mo—Kα, 356 von 356 I0 (hkl), Raumgruppe R3c mit a = 1026,6(1)pm, c = 1195,3(2)pm (Guinier-Simon-Pulverdaten), Z = 6, R = 2,4%, Rw = 2,0% bzw. Ba3NaTaO6: Ag—Kα, 498 von 498 I0 (hkl), Raumgruppe R3c mit a = 1027,6(1)pm, c = 1196,0(2)pm (Guinier-Simon-Pulverdaten), Z = 6, R = 4,9%, Rw = 4,4%] aufgeklärt, Parameter siehe Text.Dem Ba3M-Teil beider Oxide (M = Nb, Ta) liegt eine leicht (hexagonal) verzerrte Variante des Nb3Al-Typs zugrunde. Na besetzt entlang [001] Positionen zwischen benachbarten, fast exakt oktaedrisch von 6 O2- koordinierten Mv.Die strukturellen Zusammenhänge werden aus den Schlegel-Diagrammen abgeleitet. Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, sowie die Ladungsverteilung ‚CHARDI‘ wurden berechnet.
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  • 4
    ISSN: 0044-2313
    Keywords: Alkali oxotantalate(V), KLi6[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: A New Oxotantalate(V): On KLi6[TaO6] [1]For the first time hitherto unknown KLi6[TaO6] was obtained by intimately pulverized mixtures of K2O, Li2O and Ta2O5 (molar ratio K:Li:Ta = 1.1:6.6:1) in a closed Ni-cylinder (800°C, 30 d) in form of colourless single crystals; trigonal-rhomboedral (space group R3m) with a = 822.6(1) pm, c = 721.2(1) pm (Guinier-Simonpowder data), Z = 3. The determination of the crystal structure (four cycle diffractometer data, 224 out of 224 I0 (hkl), R = 1.80%, Rw = 1.79%, absorption not considered) proves that KLi6[TaO6] is isotypic with KLi6[IrO6], a stuffed derivative of the α-Li6[UO6] structure type.The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, the latter derived from Mean Effective Ionic Radii, MEFIR, as well as the Charge Distribution, CHARDI, are calculated and discussed.
    Notes: Erstmals wurde mit KLi6[TaO6] durch Tempern inniger Gemenge von K2O, Li2O und Ta2O5 (molares Verhältnis vor dem Verreiben: K:Li:Ta = 1,1:6,6:1) in einem verschlossenen Ni-Zylinder (800°C, 30 d) ein quaternäres Alkalioxotantalat(V) in Form farbloser Einkristalle dargestellt; trigonal-rhomboedrisch (Raumgruppe R3m) mit a = 822,6(1) pm, c = 721,2(1) pm (Guinier-Simon-Pulverdaten); Z = 3. Die Strukturaufklärung (Vierkreisdiffraktometerdaten, 224 von 224 I0 (hkl); R = 1,80% bzw. Rw = 1,79%, Absorption nicht berücksichtigt) belegt die Isotypie mit KLi6[IrO6], einer aufgefüllten Varianten des α-Li6UO6-Typs.Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, sowie die Ladungsverteilung ‚CHARDI‘ wurden berechnet und diskutiert.
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  • 5
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 614 (1992), S. 38-46 
    ISSN: 0044-2313
    Keywords: Na5TaO5 ; Na5NbO5 ; single crystals ; structure ; MAPLE ; bond length bond strength ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Tantalates and Niobates ‘rich in Cations’. On Na5TaO5 and Na5NbO5Colourless, transparent single crystals of Na5TaO5 [annealed mixtures of Na2O, Li2O, and Ta2O5, Na : Li : Ta = 6.6 : 1.1 : 1, Ni-cylinder, 1000°C, 75 d] as well as Na5NbO5 [annealed mixtures of Na2O, Li2O, and Nb2O5, Na : Li : Nb = 6.6 : 1.1 : 1, Ni-cylinder, 1000°C, 75 d] have been prepared. Single crystal data show that both isotypic oxides represent a deformed variant of the NaCl-type of structure [Na5TaO5: 1154 from 1250 I0 (hkl), four-cycle diffractometer Philips PW 1100, ω2-θ scan, Ag—Kα, R = 4.88%, space group c2/c with a = 629.3(1) pm, b = 1025.4(2) pm, c = 1004.6(2) pm, b̃ 106.80(2)°, z = 4 and Na5NbO5: 998 from 1247 I0(hkl), four-cycle diffractometer Philips PW 1100, ω-2θ scan, Ag—Kα, R = 8.58% and Rw = 7.67%, space group C2/2 with a = 629.1(1) pm, b = 1024.4(2) pm, c = 1004.2(2) pm, b̃ = 106.80(2)°, Z = 4].The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, the latter derived from Mean Effective Fictive Ionic Radii, MEFIR, as well as Charge Distribution, CHARDI, are calculated.
    Notes: Erstmals wurden farblose, transparente Einkristalle von Na5TaO5 [aus innigen Gemengen von Na2O, Li2O5 und Ta2O5, Einwaage vor dem Verreiben: Na : Li : Ta = 6,6 : 1,1 : 1, Ni-Zylinder, 1000°C, 75 d] sowie erneut solche von Na5NbO5 [aus Gemengen von Na2O, Li2O und Nb2O5, Na : Li : Nb = 6,6 : 1,1 : 1, Ni-Zylinder, 1000°C, 75 d] dargestellt. Nach Einkristalluntersuchungen liegt bei den beiden isotypen Oxiden eine Ordnungsvariante des NaCl-Typs [Na5TaO5: 1154 von 1250 I0(hkl), Vierkreisdiffraktometer Philips PW 1100, ω-2θ scan, Ag—Kα, R = 4,88%, Raumgruppe C2/c mit a = 629,3(1) pm, b = 1025,4(2) pm, c = 1004,6(2) pm, b̃ = 106,80(2)° (Guinier-Simon-Daten), Z = 4 bzw. Na5NbO5: 998 von 1247 I0(hkl), Vierkreisdiffraktometer Philips PW 1100, ω-2θ scan, Ag—Kaα, R = 8,58% und Rw = 7,67%, Raumgruppe C2/c mit a = 629,1(1) pm, b = 1024,4(2) pm, c = 1004,2(2) pm, b̃ = 106,80(2)° (Guinier-Simon-Pulverdaten), Z = 4] vor.Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, sowie die Ladungsverteilung ‚CHARDI‘ wurden berechnet.
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  • 6
    ISSN: 0044-2313
    Keywords: Peroxotantalates(V) ; preparation ; single crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Constitution of Peroxotantalates(V) with Alkali Metals: On the Structure of K3[Ta(O2)4] [1]By solving of recently precipitated Ta2O5 · aq in a 1.5-molar solution of KOH in 3% H2O2 and subsequently cooling at 0°C we obtained colourless single-crystals of K3[Ta(O2)4].The compound crystallizes tetragonal (spacegroup 142m) with a = 679.5(1) pm, c = 791.2(1) pm, Z = 2 (Guinier-de-Wolff powder data). The determinated crystal structure (four-circle diffractometer, 444 out of 444 I0(hkl); R = 1.51%, Rw = 1.48%, parameters see text) proves that K3[Ta(O2)4] is isotypic with K3[Cr(O2)4] [2].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: Durch Eintragen von frisch gefälltem Ta2O5 · aq in eine 1,5-molare Lösung von KOH in 3%igem H2O2 und anschließendem Abkühlen auf 0°C wurden farblose Einkristalle von K3[Ta(O2)4] erhalten.Die Verbindung kristallisiert tetragonal (Raumgruppe 142m) mit a = 679,5(1) pm, c = 791,2(1) pm, Z = 2 (Guinier-de-Wolff-Pulverdaten). Die Strukturaufklärung (Vierkreisdiffraktometer, 444 von 444 I0(hkl); R = 1,51%, Rw = 1,48%, Parameter siehe Text) belegt die Isotypie mit K3[Cr(O2)4] [2].Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, sowie die Ladungsverteilung (CHARDI) wurden berechnet und diskutiert.
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  • 7
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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