Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction

2001 ◽  
Vol 16 (4) ◽  
pp. 224-226 ◽  
Author(s):  
G. Vanhoyland ◽  
M. K. Van Bael ◽  
J. Mullens ◽  
L. C. Van Poucke
Keyword(s):  
Thermal Decomposition ◽  
Water Content ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Two Dimensional ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Corrected Data

The anhydrous acid strontium oxalate Sr(HC2O4)⋅½(C2O4) was obtained by thermal decomposition of the hydrated acid strontium oxalate Sr(HC2O4)⋅½(C2O4)⋅H2O. This non-hygroscopic compound crystallizes in the space group P 21/c (No. 14) with unit cell parameters: a=0.796 61(7) nm, b=0.9205(1) nm, c=0.731 98(8) nm, and β=102.104(8)°. Final refinement of the X-ray powder data yielded RB=3.2% and Rwp=11.1% (background-corrected data). In this structure, Sr is eight-fold coordinated by O. These polyhedra are connected together by edge-sharing to form two-dimensional (2D) layers along the bc-plane, which means that there is an increased dimensionality from 1D to 2D with decreasing water content of the acid oxalates.

Crystal structure determination of non-stoichiometric Ca4−xRuO6−x (x = 1.17) from X-ray powder diffraction data

2016 ◽  
Vol 31 (1) ◽  
pp. 59-62
Author(s):  
Martin Etter ◽  
Maximilian J. Krautloher ◽  
Nakheon Sung ◽  
Joel Bertinshaw ◽  
Bumjoon Kim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Flux Growth ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Growth Method ◽  
Calcium Ruthenate

A new non-stoichiometric calcium ruthenate [Ca4−xRuO6−x with x = 1.17(1)] was synthesized by the flux growth method and characterized by the X-ray powder diffraction. The crystal structure is isostructural to the K4CdCl6 type with space group R$\bar 3$c. Unit-cell parameters are a = 9.2881(1), c = 11.1634(2) Å, V = 834.03(3) Å3, and Z = 6.

X-ray powder diffraction studies of a new compound: Th13Te24O74

2002 ◽  
Vol 17 (1) ◽  
pp. 32-36 ◽  
Author(s):  
S. N. Tripathi ◽  
S. N. Achary ◽  
P. N. Namboodiri
Keyword(s):  
Thermal Decomposition ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Reaction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Direct Solid ◽  
Measured Density

The compound Th13Te24O74 was prepared by three independent methods, namely, thermal decomposition of ThTe2O6 in oxygen and argon and direct solid-state reaction of ThO2 and TeO2. The X-ray powder diffraction patterns of the three products, by and large, are similar, except for some differences in intensities and extra diffraction lines. The thermal decomposition of ThTe2O6 was carried out in the streams of oxygen and argon by thermogravimetry at a heating rate of 5 K/min in the temperature range of 725–840 °C. The solid-state reaction of ThO2 and TeO2 (13:24) was carried out in a sealed ampoule at 700 °C. The measured density of this compound is 8.23 g/cm3. An orthorhombic lattice with unit cell parameters, a=11.310±0.005 Å, b=14.064±0.006 Å, c=9.056±0.004 Å, and volume of 1440.419±1.088 (Å)3 was determined for this compound.

Structure determination of two structural analogs, named 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) by synchrotron X-ray powder diffraction

2017 ◽  
Vol 32 (4) ◽  
pp. 279-289 ◽  
Author(s):  
Gülsüm Gündoğdu ◽  
Sevim Peri Aytaç ◽  
Melanie Müller ◽  
Birsen Tozkoparan ◽  
Filiz Betül Kaynak
Keyword(s):  
Spectral Data ◽  
Powder Diffraction ◽  
Cytotoxic Agents ◽  
Proton Nuclear Magnetic Resonance ◽  
Mass Spectral Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Mass Spectral ◽  
Cell Parameters

Two novel compounds, 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) (1) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) (2), have been designed and synthesized as cytotoxic agents. The compounds were characterized by infrared, proton nuclear magnetic resonance, mass spectral data, elemental analysis and X-ray powder diffraction. The present study comprises spectral data and crystal structures of these novel compounds determined from synchrotron X-ray powder diffraction data. The structure solutions were obtained by simulated annealing. The final structures were achieved by Rietveld refinement using soft restraints for all bond lengths, bond angles, and planar groups. Both compounds crystallize in space group $P\bar 1$, Z = 2, with the unit-cell parameters a = 6.37433(9), b = 11.3641(2), c = 14.09115(19) Å, α = 80.1740(8)°, β = 85.1164(8)°, γ = 80.9831(10)°, V = 991.55(3) Å3 of compound (1) and a = 6.53736(6), b = 11.55725(15), c = 14.01373(13) Å, α = 80.3323(7)°, β = 84.8939(6)°, γ = 79.3954(8)°, V = 1024.08(2) Å3 of compound (2). Structural analyses reveal that the title compounds are isostructural.

Structure of a new compound KBaB5O9 and photoluminescence characteristics of KBaB5O9:Eu3+

2007 ◽  
Vol 22 (4) ◽  
pp. 292-294 ◽  
Author(s):  
Y. P. Sun ◽  
Yinxiao Du ◽  
W. Y. Wang ◽  
Ming He ◽  
G. M. Cai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Two Dimensional ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Dimensional Network

Crystal structure of a new compound KBaB5O9 has been investigated from X-ray powder diffraction data. This compound is isostructural with KSrB5O9 and crystallizes in the monoclinic system with space group P21/c. Unit-cell parameters are a=6.7200(2) Å, b=8.3256(2) Å, c=14.3674(4) Å, and β=92.6103(3) deg. Its structure contains both B3O7 and B3O8 rings, which share a common B atom to form a complex two dimensional network constituting the basic B5O9 unit in the formula. Adjacent networks are bound together by Ba and K atoms, which have eight- and nine-coordinate sites, respectively. In addition, DTA and TGA curves reveal that KBaB5O9 decomposes at 798 °C. Photoluminescence (PL) characteristics of KBaB5O9:Eu3+ have been studied. The PL spectra show the strongest emission at 618 nm and the quench concentration of Eu3+ is 4 at. %.

New ternary compounds in the BaO:Fe2O3:TiO2 system: Ba2Fe2Ti4O13 (“2:1:4”), Ba3Fe10TiO20 (“3:5:1”), and Ba4Fe2Ti10O27 (“4:1:10”)

1997 ◽  
Vol 12 (4) ◽  
pp. 259-263 ◽  
Author(s):  
J. M. Loezos ◽  
T. A. Vanderah ◽  
J. P. Cline
Keyword(s):  
Phase Diagram ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Open Framework ◽  
Ternary Compounds

X-ray powder diffraction data and refined unit cell parameters for three compounds found during experimental determination of the BaO:Fe2O3:TiO2 phase diagram are reported here. All three phases crystallize in space group C2/m (No. 12). Ba2Fe2Ti4O13 (“2:1:4”) is isostructural with K2Ti6O13 and Ba2ZnTi5O13: a=15.1939(9), b=3.8912(3), c=9.1244(5) Å, β=98.456(5)°; Z=2, ρcalc=4.890 g/cc. Ba3Fe10TiO20 (“3:5:1”) is structurally analogous to its aluminum congener Ba3Al10TiO20: a=15.336(1), b=11.7986(9), c=5.1700(4) Å, β=91.220(6)° (I2/m setting); Z=2, ρcalc=4.750 g/cc. Ba4Fe2Ti10O27 (“4:1:10”) is also isostructural with its aluminum analog Ba4Al2Ti10O27: a=19.799(1), b=11.4324(6), c=9.8936(6) Å, β=109.146(4)° (C2/m); Z=4, ρcalc=4.934 g/cc. The 2:1:4 and 3:5:1 compounds adopt open-framework type structures while the 4:1:10 phase exhibits an eight-layer close-packed arrangement.

scholarly journals Synthesis, spectroscopic studies and X-ray structure determination of two mononuclear copper complexes derived from the Schiff base ligand N,N-dimethyl-N'-((5-methyl-1H-imidazol-4-yl)methylene)ethane-1,2-diamine

2019 ◽  
Vol 10 (3) ◽  
pp. 201-208
Author(s):  
Pokpa Haba ◽  
Adama Sy ◽  
Farba Bouyagui Tamboura ◽  
Mamour Sarr ◽  
Ibrahima Elhadji Thiam ◽  
...  
Keyword(s):  
Schiff Base ◽  
Crystal Lattice ◽  
Structure Determination ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Reactions of the Schiff base N,N-dimethyl-N'-((5-methyl-1H-imidazol-4-yl)methylene) ethane-1,2-diamine (HL), synthesised in situ, with chloride or thiocyanate copper (II) salt; afforded two new mononuclear complexes, [Cu(HL)Cl2]·H2O (1) and [Cu(HL)(SCN)2] (2). These compounds have been studied and characterized by elemental analysis, IR and UV-Vis spectroscopies, electrochemistry, molar conductivity and room temperature magnetic measurements. Single crystal X-ray structure determination of the complexes revealed the presence of neutral moieties in the asymmetric unit. The mononuclear (1) crystallises in the monoclinic space group P21/c with the following unit cell parameters a = 7.4355(3) Å, b = 7.2952(3) Å, c = 26.2729(11) Å, β = 93.461(4)°, V = 1422.52(10) Å3, Z = 4, R1 = 0.033 and wR2 = 0.082 and the mononuclear complex (2) crystallises in the monoclinic space group C2/c with the following unit cell parameters a = 26.2578(7) Å, b = 7.4334(2) Å, c = 16.6237(5) Å, β = 99.089(3)°, V = 3203.95(16) Å3, Z = 8, R1 = 0.037 and wR2 = 0.104. In both complexes the ligand acts in tridentate fashion and the coordination environment of the copper atom can be described as distorted square pyramidal. The crystal lattice of the complex 1 is stabilized by electrostatic forces of attraction and O–H···Cl, C–H···O, N–H···Cl, and C–H···Cl, hydrogen bonding interactions while the crystal lattice of the complex 2 is stabilized by N–H···S and C–H···N.

Heklaite, KNaSiF6, a new fumarolic mineral from Hekla volcano, Iceland

2010 ◽  
Vol 74 (1) ◽  
pp. 147-157 ◽  
Author(s):  
A. Garavelli ◽  
T. Balić-Žunić ◽  
D. Mitolo ◽  
P. Acquafredda ◽  
E. Leonardsen ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Quantitative Chemical Analysis ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Synthetic Compound ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Fine Grained ◽  
The Ideal

AbstractHeklaite, with the ideal formula KNaSiF6, was found among fumarolic encrustations collected in 1992 on the Hekla volcano, Iceland. Heklaite forms a fine-grained mass of micron- to sub-micron-sized crystals intimately associated with malladrite, hieratite and ralstonite. The mineral is colourless, transparent, non-fluorescent, has a vitreous lustre and a white streak. The calculated density is 2.69 g cm–3. An SEM-EDS quantitative chemical analysis shows the following range of concentrations (wt.%): Na 11.61–12.74 (average 11.98), K 17.02–18.97 (average 18.29), Si 13.48 –14.17 (average 13.91), F 54.88–56.19 (average 55.66). The empirical chemical formula, calculated on the basis of 9 a.p.f.u., is Na1.07K0.96Si1.01F5.97. X-ray powder diffraction indicates that heklaite is orthorhombic, space group Pnma, with the following unit-cell parameters: a = 9.3387(7) Å, b = 5.5032(4) Å, c = 9.7957(8) Å , V = 503.43(7) Å3, Z = 4. The eight strongest reflections in the powder diffraction pattern [d in Å (I/I0) (hkl)] are: 4.33 (53) (102); 4.26 (56) (111); 3.40 (49) (112); 3.37 (47) (202); 3.34 (100) (211); 2.251 (27) (303); 2.050 (52) (123); 2.016 (29) (321). On the basis of chemical analyses and X-ray data, heklaite corresponds to the synthetic compound KNaSiF6. The name is for the type locality, the Hekla volcano, Iceland.

X-ray powder diffraction data for tetrazene nitrate monohydrate, C2H9N11O4

2021 ◽  
pp. 1-3
Author(s):  
J. Maixner ◽  
J. Ryšavý
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for tetrazene nitrate monohydrate, C2H9N11O4, are reported [a = 5.205(1) Å, b = 13.932(3) Å, c = 14.196(4) Å, β = 97.826(3)°, unit-cell volume V = 1019.8(4) Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

X-ray powder diffraction analysis of a nonlinear optical material o–chlorobenzol–benzoyl thiourea

1997 ◽  
Vol 12 (1) ◽  
pp. 47-48 ◽  
Author(s):  
Zong-ming Jin ◽  
Bo Zhao ◽  
Weiqun Zhou ◽  
Zheng Jin
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Nonlinear Optical ◽  
Optical Material ◽  
Nonlinear Optical Material ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Figures Of Merit ◽  
Experimental Values

A nonlinear optical material, o–chlorobenzol–benzoyl thiourea (C14H11ClN2OS), has been characterized by X-ray powder diffraction. Experimental values of 2θ corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 78 observed reflection with 2θ up to 72° are reported. The powder diffraction data have been evaluated, and the figures-of-merit are reported. The unit cell parameters least-squares refined from 28 nonoverlapping peaks of the monoclinic compound with a P2 space group are a=13.2797(4) Å, b=12.4058(8) Å, c=8.1561(2) Å, β=95.398(1)°, V=1337.7(4) Å3, Z=4, Dx=1.444 g/cm3. © 1997 International Centre for Diffraction Data.

Sign in / Sign up

Export Citation Format

Share Document