scholarly journals Preparation and Crystal Structures of SomeAIVB2IIO4Compounds: Powder X-Ray Diffraction and Rietveld Analysis

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
K. Jeyadheepan ◽  
C. Sanjeeviraja
Keyword(s):  
Tin Oxide ◽  
Cell Parameter ◽  
Rietveld Analysis ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Cell Search ◽  
Binary Oxides ◽  
Zinc Tin Oxide

TheAIVB2IIO4compounds such as cadmium tin oxide (Cd2SnO4or CTO) and zinc tin oxide (Zn2SnO4or ZTO) are synthesized by solid state reaction of the subsequent binary oxides. The synthesized powders were analyzed through the powder X-ray diffraction (PXRD). Cell search done on the PXRD patterns shows that the Cd2SnO4crystallizes in orthorhombic structure with space groupPbamand the cell parameters asa=5.568(2) Å,b=9.894(3) Å, andc=3.193(1) Å and the Zn2SnO4crystallizes as cubic with the space groupFd3 -mand with the cell parametera=8.660(2) Å. Rietveld refinement was done on the PXRD patterns to get the crystal structure of the Cd2SnO4and Zn2SnO4and to define the site deficiency of atoms which causes the electrical properties of the materials.

About the crystal structure of La1−xSrxCoO3−δ (0≤x≤0.6)

1996 ◽  
Vol 11 (1) ◽  
pp. 31-34 ◽  
Author(s):  
Nicole M. L. N. P. Closset ◽  
René H. E. van Doorn ◽  
Henk Kruidhof ◽  
Jaap Boeijsma
Keyword(s):  
Crystal Structure ◽  
Unit Cell Parameter ◽  
Cell Parameter ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of La1−xSrxCoO3−δ (0≤x≤0.6) has been studied, using powder X-Ray diffraction. The crystal structure shows a transition from rhombohedral distorted perovskite for LaCoO3−δ into cubic perovskite for La0.4Sr0.6CoO3−δ. The cubic unit cell parameter is ac=3.8342(1) Å for La0.4Sr0.6CoO3−δ, the space group probably being Pm3m. Using a hexagonal setting, the cell parameters for La0.5Sr0.5CoO3−δ, are a=5.4300(3) Å, c=13.2516(10) Å; a=5.4375(1) Å, c=13.2313(4) Å for La0.6Sr0.4CoO3−δ; a=5.4437(1) Å, c=13.2085(5) Å for La0.7Sr0.3CoO3−δ; a=5.4497(2) Å, c=13.1781(6) Å for La0.8Sr0.2CoO3−δ and a=5.4445(2) Å, c=13.0936(6) Å for LaCoO3−δ with the space group probably being R3c.

Influence of iron content on cell parameters of rhombohedral La0.6Sr0.4Co1−yFeyO3

1996 ◽  
Vol 11 (3) ◽  
pp. 240-245 ◽  
Author(s):  
Johan E. ten Elshof ◽  
Jaap Boeijsma
Keyword(s):  
Thermal Decomposition ◽  
Diffraction Data ◽  
Iron Content ◽  
Cell Parameter ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Unit Cells ◽  
Complex Solutions

Powder X-ray diffraction data are reported for La0.6Sr0.4Co1−yFeyO3 (y=0.1, 0.25, 0.4, 0.6, 0.8, 1.0). The powders were prepared by thermal decomposition of metal-containing complex solutions. All compositions have rhombohedral unit cells. In hexagonal setting, the cell parameters are a=5.4388 Å, c=13.2355 Å for y=0.1; a=5.4427 Å, c=13.2542 Å for y=0.25; a=5.4530 Å, c=13.2838 Å for y=0.4; a=5.4769 Å, c=13.3175 Å for y=0.6; a=5.5057 Å, c=13.3918 Å for y=0.8; and a=5.5278 Å, c=13.4368 Å for y=1.0. The space group is probably R3c (167) for all compositions. The observed trends in the change of the pseudocubic cell parameter ac with increasing iron content can be explained in terms of substitution of Co4+ by Fe4+ when y<0.4, and substitution of Co3+ by Fe3+ when y≳0.4.

Powder X-ray data for adenosine C10H13N5O4

2000 ◽  
Vol 15 (2) ◽  
pp. 112-115 ◽  
Author(s):  
Ruggero Caminiti ◽  
Giancarlo Ortaggi ◽  
Raffaele Antonio Mazzei ◽  
Paolo Ballirano ◽  
Rita Rizzi
Keyword(s):  
Diffraction Data ◽  
Rietveld Analysis ◽  
Monoclinic Space Group ◽  
Angular Range ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Better Than

New powder X-ray diffraction data of adenosine C10H13N5O4 were reported: cell parameters are a=4.8386(4) Å, b=10.2919(4) Å, c=11.8555(4) Å, β=99.298(5)°, volume 582.63(4)Å for the monoclinic space group P21. The strongest lines are: 7.723 (100), 5.085 (50), 5.851 (45), 4.710 (11), 3.881 (10), 3.899 (9), 3.292 (9), and 3.261 (9). Reported intensities are validated by Rietveld analysis. The data consist of measured positions and intensities and cover an angular range up to 75° 2θ and are significantly better than PDF 35-1977. Experimental, calculated, and difference patterns are also reported.

Powder X-ray data for melatonin C13H16N2O2

2000 ◽  
Vol 15 (2) ◽  
pp. 108-111 ◽  
Author(s):  
Ruggero Caminiti ◽  
Giancarlo Ortaggi ◽  
Raffaele Antonio Mazzei ◽  
Paolo Ballirano ◽  
Rita Rizzi
Keyword(s):  
Diffraction Data ◽  
Cell Parameter ◽  
Rietveld Analysis ◽  
Angular Range ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Powder Diffractometer ◽  
Monoclinic Cell

Powder X-ray diffraction data of melatonin C13H16N2O2 were collected on a conventional X-ray powder diffractometer: the monoclinic cell parameter are a=7.7416(8) Å, b=9.2897(9) Å, c=17.1444(16) Å, β=96.756(9)°, volume 1224.4(3) Å3 (space group P21/c). The strongest lines are (d (Å), I/I0) 8.161 (100), 5.411 Å (46), 3.412 Å (34), 4.668 Å (33), 4.645 Å (25), 3.554 Å (22), 3.668 Å (16), and 4.483 Å (14). Reported intensities are validated by Rietveld analysis. The data consist of measured positions and intensities and cover an angular range up to 60° 2θ: experimental, calculated, and difference patterns are also reported.

Improved powder X-ray data for the cement phase Ca12Al14O32F2 (C11A7f)

2000 ◽  
Vol 15 (1) ◽  
pp. 56-61 ◽  
Author(s):  
Umberto Costa ◽  
Paolo Ballirano
Keyword(s):  
Diffraction Data ◽  
Cell Parameter ◽  
Rietveld Analysis ◽  
Crystal Chemical ◽  
Angular Range ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Powder Diffractometer

New powder X-ray diffraction data of Ca12Al14O32F2 (C11A7f), a cementitious compound, were collected on a conventional X-ray powder diffractometer; the cubic cell parameter is a=11.96269(6) Å, volume 1711.93(2) Å3 (space group I-43d (No. 220)). The strongest lines are 4.887(100), 2.676(95), 2.992(46), 2.443(46), 2.185(37), 3.198(32), 1.599(26), and 1.941(25). Reported intensities are validated by Rietveld analysis. The new data consist of measured intensities and cover a wider 2θ angular range with respect to the calculated PDF 25-394 and the indexed PDF 36-678: experimental, calculated, and difference patterns are reported together with crystal-chemical considerations.

scholarly journals Crystallization and X-ray diffraction analysis of native and selenomethionine-substituted PhyH-DI fromBacillussp. HJB17

2017 ◽  
Vol 73 (11) ◽  
pp. 607-611
Author(s):  
Fang Lu ◽  
Bei Zhang ◽  
Yong Liu ◽  
Ying Song ◽  
Gangxing Guo ◽  
...  
Keyword(s):  
Unit Cell ◽  
Diffusion Method ◽  
Data Sets ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Solvent Content ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Phytases are phosphatases that hydrolyze phytates to less phosphorylatedmyo-inositol derivatives and inorganic phosphate. β-Propeller phytases, which are very diverse phytases with improved thermostability that are active at neutral and alkaline pH and have absolute substrate specificity, are ideal substitutes for other commercial phytases. PhyH-DI, a β-propeller phytase fromBacillussp. HJB17, was found to act synergistically with other single-domain phytases and can increase their efficiency in the hydrolysis of phytate. Crystals of native and selenomethionine-substituted PhyH-DI were obtained using the vapour-diffusion method in a condition consisting of 0.2 Msodium chloride, 0.1 MTris pH 8.5, 25%(w/v) PEG 3350 at 289 K. X-ray diffraction data were collected to 3.00 and 2.70 Å resolution, respectively, at 100 K. Native PhyH-DI crystals belonged to space groupC121, with unit-cell parametersa = 156.84,b = 45.54,c = 97.64 Å, α = 90.00, β = 125.86, γ = 90.00°. The asymmetric unit contained two molecules of PhyH-DI, with a corresponding Matthews coefficient of 2.17 Å3 Da−1and a solvent content of 43.26%. Crystals of selenomethionine-substituted PhyH-DI belonged to space groupC2221, with unit-cell parametersa = 94.71,b= 97.03,c= 69.16 Å, α = β = γ = 90.00°. The asymmetric unit contained one molecule of the protein, with a corresponding Matthews coefficient of 2.44 Å3 Da−1and a solvent content of 49.64%. Initial phases for PhyH-DI were obtained from SeMet SAD data sets. These data will be useful for further studies of the structure–function relationship of PhyH-DI.

X-ray diffraction patterns for BaR2PdO5 (R=Nd, Sm, Eu, and Gd)

1996 ◽  
Vol 11 (1) ◽  
pp. 9-12
Author(s):  
W. Wong-Ng
Keyword(s):  
Materials Characterization ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
The Eu

Calculated patterns for the BaR2PdO5 series, in which X is Pd and R=Nd, Sm, Eu, or Gd, have been prepared for materials characterization until experimental patterns can be determined. These compounds are isostructural to the superconductor related “brown phases” BaLa2CuO5 and BaNd2CuO5, which are tetragonal with space group P4/mbm, Z=4. The cell parameters of the Eu and Gd compounds were derived from the La and Nd analogs. The calculated patterns of these four compounds compared well to an experimental pattern of BaNd2CuO5.

Crystallochemistry and structural studies of two newly CaSb0.50Fe1.50(PO4)3 and Ca0.50SbFe(PO4)3 Nasicon phases

2006 ◽  
Vol 21 (1) ◽  
pp. 45-51 ◽  
Author(s):  
Abderrahim Aatiq ◽  
My Rachid Tigha ◽  
Rabia Hassine ◽  
Ismael Saadoune
Keyword(s):  
Solid State ◽  
Room Temperature ◽  
Rietveld Analysis ◽  
Structural Studies ◽  
Hexagonal Cell ◽  
Conventional Solid State Reaction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Crystallographic Structures

Crystallographic structures of two new orthophosphates Ca0.50SbFe(PO4)3 and CaSb0.50Fe1.50(PO4)3 obtained by conventional solid state reaction techniques at 900 °C, were determined at room temperature from X-ray powder diffraction using Rietveld analysis. The two compounds belong to the Nasicon structural family. The space group is R3 for Ca0.50SbFe(PO4)3 and R3c for CaSb0.50Fe1.50(PO4)3. Hexagonal cell parameters for Ca0.50SbFe(PO4)3 and CaSb0.50Fe1.50(PO4)3 are: a=8.257(1) Å, c=22.276(2) Å, and a=8.514(1) Å, c=21.871(2) Å, respectively. Ca2+ and vacancies in {[Ca0.50]3a[◻0.50]3b}M1SbFe(PO4)3 are ordered within the two positions, 3a and 3b, of M1 sites. Structure refinements show also a quasi-ordered distribution of Sb5+ and Fe3+ ions within the Nasicon framework. Thus, in {[Ca0.50]3a[◻0.50]3b}M1SbFe(PO4)3, each Ca(3a)O6 octahedron shares two faces with two Fe3+O6 octahedra and each vacancy (◻(3b)O6) site is located between two Sb5+O6 octahedra. In [Ca]M1Sb0.50Fe1.50(PO4)3 compound (R3c space group), all M1 sites are occupied by Ca2+ and the Sb5+ and Fe3+ ions are randomly distributed within the Nasicon framework.

The solid solution TbNiIn1−x Ga x

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Myroslava Horiacha ◽  
Galyna Nychyporuk ◽  
Rainer Pöttgen ◽  
Vasyl Zaremba
Keyword(s):  
Solid Solution ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Structure Space ◽  
Arc Melting

Abstract Phase formation in the solid solution TbNiIn1−x Ga x at 873 K was investigated in the full concentration range by means of powder X-ray diffraction and EDX analysis. The samples were synthesized by arc-melting of the pure metals with subsequent annealing at 873 K for one month. The influence of the substitution of indium by gallium on the type of structure and solubility was studied. The solubility ranges have been determined and changes of the unit cell parameters were calculated on the basis of powder X-ray diffraction data: TbNiIn1–0.4Ga0–0.6 (ZrNiAl-type structure, space group P 6 ‾ 2 m $P&#x203e;{6}2m$ , a = 0.74461(8)–0.72711(17) and c = 0.37976(5)–0.37469(8) nm); TbNiIn0.2–0Ga0.8–1.0 (TiNiSi-type structure, space group Pnma, а = 0.68950(11)–0.68830(12), b = 0.43053(9)–0.42974(6), с = 0.74186(10)–0.73486(13) nm). The crystal structures of TbNiGa (TiNiSi type, Pnma, a = 0.69140(5), b = 0.43047(7), c = 0.73553(8) nm, wR2=0.0414, 525 F 2 values, 21 variables), TbNiIn0.83(1)Ga0.17(1) (ZrNiAl type, P 6 ‾ 2 m $P&#x203e;{6}2m$ , a = 0.74043(6), c = 0.37789(3) nm, wR2 = 0.0293, 322 F 2 values, 16 variables) and TbNiIn0.12(2)Ga0.88(2) (TiNiSi type, Pnma, a = 0.69124(6), b = 0.43134(9), c = 0.74232(11) nm, wR2 = 0.0495, 516 F 2 values, 21 variables) have been determined. The characteristics of the solid solutions and the variations of the unit cell parameters are briefly discussed.

Crystal Structures and Stability of Two Bipyridyl Complexes of Metal Chloroacetates

2007 ◽  
Vol 62 (10) ◽  
pp. 1271-1276 ◽  
Author(s):  
Liang Chen ◽  
Xian-Wen Wanga ◽  
Jing-Zhong Chen ◽  
Jian-Hong Liu
Keyword(s):  
Binuclear Complexes ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Reaction Conditions ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Dimensional Network

The complexes Mn(Cl3CCOO)2(4,4′-bpy) (1) and [Cu2(ClCH2COO)(2,2′-bpy)2(OH)(H2O)]-(NO3)2(2) (bpy = bipyridine) were generated under mild reaction conditions and characterized by IR spectra, thermogravimetric analysis (TGA), X-ray powder diffraction (XRD), and single crystal X-ray diffraction. Compound 1 exhibits a two-dimensional network with octahedrally coordinated Mn(II) atoms linked by 4,4′-bpy ligands and Cl3COO− ligands. Compound 2 features a supramolecular structure of binuclear complexes, with edge-sharing five-coordinated square-pyramidal units bridged by the ClCH2COO− ligand, an OH− group and a water molecule. Complex 1 crystallizes in the orthorhombic space group Pbcn with cell parameters: a = 16.5390(17), b = 11.6396(17), c = 9.9181(12) Å, V = 1909.3(4) Å3, Z = 4, wR2 = 0.1576. Complex 2 crystallizes in the triclinic space group P1̅ with cell parameters: a = 7.6190(15), b = 11.151(2), c = 16.640(3) Å , α = 73.13(3), β = 80.89(3), γ = 74.51(3)°, V = 1298.73(4) Å3, Z = 2, wR2 = 0.1265.

Sign in / Sign up

Export Citation Format

Share Document