X-ray powder diffraction studies of multipyrazole series compounds

2001 ◽  
Vol 16 (4) ◽  
pp. 231-235
Author(s):  
Yu PuLan ◽  
Ding Shuang ◽  
Qiao Yuan Yuan ◽  
Yao XinKan ◽  
Zhang HaiYue ◽  
...  
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

X-ray powder diffraction data are reported for a series of multipyrazole compounds in this paper. This work shows that the unit cell dimensions determined by single crystal agree well with those of powder diffraction analysis.

Crystal data and X-ray powder diffraction data of 2,4-diiodo-4-nitrophenol (disophenol), C6H3I2NO3. More precise X-ray powder diffraction data of p-nitrophenol, C6H5NO3

1996 ◽  
Vol 11 (4) ◽  
pp. 301-304
Author(s):  
Héctor Novoa de Armas ◽  
Rolando González Hernández ◽  
José Antonio Henao Martínez ◽  
Ramón Poméz Hernández
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Crystal Data ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Monoclinic Cell

p-nitrophenol, C6H5NO3, and disophenol, C6H3I2NO3, have been investigated by means of X-ray powder diffraction. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for p-nitrophenol was a=6.159(2) Å, b=8.890(2) Å, c=11.770(2) Å, β=103.04(2)°, Z=4, space group P21 or P2l/m, Dx=1.469 Mg/m3. The monoclinic cell found for disophenol has the dimensions a=8.886(1) Å, b=14.088(2) Å, c=8.521(1) Å, β=91.11(1)°, Z=4, space group P2, P2, Pm or P2/m, Dx=2.438 Mg/m3.

ZrSiO4 mit monokliner Baddeleyitstruktur?.

1976 ◽  
Vol 31 (9) ◽  
pp. 1175-1178 ◽  
Author(s):  
Kurt Walenta
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Limits Of Error ◽  
Zircon Particles

A new compound having the same composition as zircon, ZrSiO4, but differing from it in its structure has been obtained by heating zircon particles to a temperature of 5000 to 10000°K. According to X-ray powder diffraction data the structure and within limits of error also the unit-cell dimensions are identical with that of monoclinic baddeleyite, ZrO2. This suggests that the baddeleyite lattice can not only accommodate 10 molecular % SiO2 as is already known for some time, but substantially more, unless it is assumed that some kind of submicroscopic exsolution of amorphous SiO2 has taken place.

Powder diffraction data and Rietveid refinement of the compound Ba2Cl2Cu3O4

1995 ◽  
Vol 10 (4) ◽  
pp. 282-287 ◽  
Author(s):  
W. Pitschke ◽  
G. Krabbes ◽  
N. Mattern
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Indexed X-ray powder diffraction data are reported for the semiconducting compound Ba2Cl2Cu3O4. The structure was refined by the Rietveid technique on the basis of the space group I4/mmm. Refined unit cell dimensions are a = 5.5156(1) Å, c = 13.8221(3) Å, V = 420.49 Å3Dx = 4.74 g/cm3, F30 = 129(0.0075,30), M20 = 121, Rp = 6.58, Rwp = 8.66, and RB = 4.49.

Powder Diffraction Data of Potassium Calcium Phosphate KCa PO4.H2O

1987 ◽  
Vol 2 (4) ◽  
pp. 253-254 ◽  
Author(s):  
D. Louër ◽  
F. Deneuve ◽  
N. Ouillon
Keyword(s):  
Calcium Phosphate ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Monoclinic Cell

AbstractPotassium calcium phosphate, KCa PO4.H2O, has been investigated by means of X-ray powder diffraction. Unit cell dimensions were determined from diffractometer data obtained with strictly monochromatized Cu Kα1 radiation, by indexing programs. A C-centered monoclinic cell was found: a =7.5834(9) Å, b = 8.1568(11) Å, c = 7.6541(8) Å, β= 102.975 (9)°.

Powder diffraction data and Rietveld refinement of metastable t-ZrO2 at low temperature

1997 ◽  
Vol 12 (2) ◽  
pp. 96-98 ◽  
Author(s):  
J. Málek ◽  
L. Beneš ◽  
T. Mitsuhashi
Keyword(s):  
Low Temperature ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Indexed X-ray powder diffraction data are reported for the low temperature tetragonal ZrO2 obtained by crystallization of zirconia gel. The structure was refined by the Rietveld technique on the basis of space group P42/nmc. Refined unit cell dimensions are a = 3.5984(5) Å, c = 5.152(1) Å, V = 66.71 Å3, Dx=6.135 g/cm3, F18=62 (0.012, 24), RP=8.99, Rwp=11.48, RB=3.13.

Crystal data and X-ray powder diffraction data of lobenzarit acid and lobenzarit disodium

1996 ◽  
Vol 11 (2) ◽  
pp. 72-74 ◽  
Author(s):  
H. Novoa de Armas ◽  
R. Pellón Comdom ◽  
R. Pomés Hernández ◽  
J. Duque Rodríguez
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Crystal Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Lobenzarit acid, C14H10ClNO4, and lobenzarit disodium (CCA), C14H8ClNNa2O4, have been investigated by means of X-ray powder diffraction. The unit cell dimensions were determined from diffractometer methods, using strictly monochromatized CuKα1 radiation, and evaluated by indexing programs. The triclinic cell found for lobenzarit acid was a=16.580(1) Å, b=16.389(1) Å, c=4.9023(3) Å, α=71.674(6)°, β=92.609(6)°, γ=97.127(6)°, Z=4, Dx=1.544 Mg/m3. The triclinic cell found for CCA was a=18.041(5) Å, b=11.461(4) Å, c=5.936(2) Å, α=66.80(3)°, β=103.61(3)°, γ=113.13(3)°, Z=4, Dx=2.159 Mg/m3.

X-Ray Powder Structural Analysis of the Complexes of Benzo-15-Crown-5 with NaClO4 and KI: [C14H20O5]NaClO4 and [C14H20O5]2KI

1987 ◽  
Vol 2 (2) ◽  
pp. 99-101
Author(s):  
G. Shoham ◽  
N. Cohen ◽  
S. Schneider ◽  
I. Mayer
Keyword(s):  
Crown Ether ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Powder Diffraction ◽  
Unit Cell ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Crystal System ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

AbstractX-ray powder diffraction analysis of the complex of Benzo-15-Crown-5 (B-15-Crown-5) with NaClO4 displays a monoclinic crystal system with refined unit cell parameters of a = 8.829(3)Å, b = 8.327(3)Å, c = 24.21(2)Å, ß = 99.18(1)Å, V = 1757.1(1)Å3, Z = 4, and Dx = 1.48 g/cm3. The space group, P21/c, and the unit cell dimensions, determined by a single crystal diffraction analysis, agree well with those of the powder analysis. X-ray powder diffraction analysis of the complex of B-15-Crown-5 with KI displays a tetragonal crystal system with refined unit cell dimensions of a = b = 17.869(3)Å, c = 9.761(3)Å, V = 3116.7(1)Å3, Z = 4, and Dx = 1.50 g/cm3. The space group, P4/n, and the unit cell dimensions, determined by a single crystal diffraction analysis, agree well with those of die powder diffraction analysis. The powder and single crystal analyses of the two complexes indicate that in the solid phase, B-15-Crown-5 forms a 1:1 complex with Na+ and a 2:1 complex with K+. The variation in the complexation mode of B-15-Crown-5 with different cations, partially explains the lack of selectivity of this crown ether towards Na+, while from considerations of the cavity size alone this crown ether was expected to be considerably selective towards this cation.

Powder Diffraction Data of Neodymium Hydroxynitrate Nd(OH)2(NO3).H2O

1986 ◽  
Vol 1 (3) ◽  
pp. 263-264 ◽  
Author(s):  
D. Louër ◽  
F. Deneuve ◽  
C. Herviou ◽  
C. Gourlaouen
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Monoclinic Cell

AbstractThe neodymium hydroxynitrate, Nd(OH)2(NO3).H2O, (PDF #37-1841) has been investigated by means of X-ray powder diffraction data. The unit cell dimensions were determined from diffractometer methods, using strictly monochromatized CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found was a = 19.381(4)Å, b = 3.884(1)Å, c = 6.291(1)Å, β = 96.43(2)°.

Structure determination of A 2 M 3+TaO6 and A 2 M 3+NbO6 ordered perovskites: octahedral tilting and pseudosymmetry

2006 ◽  
Vol 62 (3) ◽  
pp. 384-396 ◽  
Author(s):  
Paris W. Barnes ◽  
Michael W. Lufaso ◽  
Patrick M. Woodward
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Octahedral Tilting ◽  
Unit Cell Dimensions

The room-temperature crystal structures of six A 2 M 3+ M 5+O6 ordered perovskites have been determined from neutron and X-ray powder diffraction data. Ba2YNbO6 adopts the aristotype high-symmetry cubic structure (space group Fm\overline 3m, Z = 4). The symmetries of the remaining five compounds were lowered by octahedral tilting distortions. Out-of-phase rotations of the octahedra about the c axis were observed in Sr2CrTaO6 and Sr2GaTaO6, which lowers the symmetry to tetragonal (space group = I4/m, Z = 2, Glazer tilt system = a 0 a 0 c −). Octahedral tilting analogous to that seen in GdFeO3 occurs in Sr2ScNbO6, Ca2AlNbO6 and Ca2CrTaO6, which lowers the symmetry to monoclinic (space group P21/n, Z = 2, Glazer tilt system = a − a − c +). The Sr2 MTaO6 (M = Cr, Ga, Sc) compounds have unit-cell dimensions that are highly pseudo-cubic. Ca2AlNbO6 and Ca2CrTaO6 have unit-cell dimensions that are strongly pseudo-orthorhombic. This high degree of pseudosymmetry complicates the space-group assignment and structure determination. The space-group symmetries, unit-cell dimensions and cation ordering characteristics of an additional 13 compositions, as determined from X-ray powder diffraction data, are also reported. An analysis of the crystal structures of 32 A 2 MTaO6 and A 2 MNbO6 perovskites shows that in general the octahedral tilt system strongly correlates with the tolerance factor.

Powder diffraction data and Rietveld refinement for Y-doped (ZnO)5In2O3

1999 ◽  
Vol 14 (3) ◽  
pp. 213-218 ◽  
Author(s):  
W. Pitschke ◽  
K. Koumoto
Keyword(s):  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Doped Zno ◽  
Unit Cell Dimensions

Indexed X-ray powder diffraction data are reported for the homologous compound (ZnO)5(In1−xYx)2O3. The structures of (ZnO)5In2O3 and of (ZnO)5(In1−xYx)2O3 were refined by the Rietveld technique on the basis of the space group R3¯m. Refined unit cell dimensions are a=3.3285(1) Å, c=58.127(2) Å, V=557.71(3) Å3, Dx=6.11 g/cm3, Rwp=10.52, RB=8.56 for (ZnO)5In2O3, and a=3.3505(1) Å, c=57.863(1) Å, V=562.53(2) Å3, Dx=5.97 g/cm3, Rwp=9.05, RB=6.94 for (ZnO)5(In0.8Y0.2)2O3. The structure of (ZnO)5In2O3 was shown to be isostructural with (ZnO)5LuFeO3. Y3+ ions were determined to be arranged at the 3a-metal sites substituting for In3+ ions.

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