Crystal structure of copper(ii) citrate monohydrate solved from a mixture powder X-ray diffraction pattern

2013 ◽  
Vol 29 (1) ◽  
pp. 28-32 ◽  
Author(s):  
Ana Palčić ◽  
Ivan Halasz ◽  
Josip Bronić
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Indexing Structure ◽  
Pattern Approach ◽  
Structure Solution ◽  
Diffraction Patterns

The crystal structure of copper(ii) citrate monohydrate (C6H4O7Cu2·H2O) has been solved from a mixture powder diffraction pattern. Approach to indexing, structure solution and Rietveld refinement of multiphase diffraction patterns is discussed. Rietveld refinement is carried out employing free-atom refinement and rigid body refinement.

The X-Ray Powder Diffraction Patterns and Crystal Structure for Al2M3Y(M=Cu, Ni)

2014 ◽  
Vol 950 ◽  
pp. 48-52
Author(s):  
De Gui Li ◽  
Ming Qin ◽  
Liu Qing Liang ◽  
Zhao Lu ◽  
Shu Hui Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Hexagonal Structure ◽  
Argon Atmosphere ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Arc Melting ◽  
Diffraction Patterns

The Al2M3Y(M=Cu, Ni) compound was synthesized by arc melting under argon atmosphere. The high-quality powder X-ray diffraction data of Al2M3Y have been presented. The refinement of the X-ray diffraction patterns for the Al2M3Y compound show that the Al2M3Y has hexagonal structure, space groupP6/mmm(No.191), with a = b = 5.1618(2) Å, c = 4.1434(1) Å,V= 95.6 Å3,Z= 1,ڑx= 5.7922 g/cm3,F30= 155.5(0.0057, 34), RIR = 2.31 for Al2Cu3Y, and with a = b = 5.0399(1) Å, c = 4.0726(1) Å,V= 89.59 Å3,Z= 1,ڑx= 5.9118 g/cm3,F30= 135.7(0.0072, 30), RIR = 2.54 for Al2Ni3Y.

Powder X-Ray Data for Synthetic Anhydrous Sodium Zirconium Silicates

1987 ◽  
Vol 2 (3) ◽  
pp. 176-179 ◽  
Author(s):  
G. Wilson ◽  
F. P. Glasser
Keyword(s):  
Solid State ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Solid State Reaction ◽  
The Other ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Sodium Zirconium ◽  
Diffraction Patterns

AbstractA systematic survey of phase formation in the Na2O-ZrO2-SiO2 system has revealed inconsistencies in the number and identity of ternary phases, and of their X-ray powder data. The phases Na2ZrSiO5, Na4Zr2Si3O12, Na2ZrSi2O7 and Na2ZrSi4O11 were prepared by solid-state reaction and their experimental X-ray diffraction patterns measured. Calculated X-ray diffraction patterns were generated by computer, using published crystallographic data, and critically compared with the experimentally observed values. The unit-cell constants were redefined to a greater accuracy than the presently accepted values published in the Powder Diffraction File. Only Na4Zr2Si3O12 produced an X-ray diffraction pattern which agreed with that previously published; those from the other phases were significantly different in both the intensities and positions of the reflections. Data for synthetic Na2ZrSi4O11 identical to the mineral vlasovite are reported.

scholarly journals Polymorphism of terthiophene with surface confinement

IUCrJ ◽  
2018 ◽  
Vol 5 (3) ◽  
pp. 304-308 ◽  
Author(s):  
Roland Resel ◽  
Andrew O. F. Jones ◽  
Guillaume Schweicher ◽  
Roland Fischer ◽  
Nicola Demitri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Substrate Surface ◽  
Glass Plate ◽  
Molecular Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Flat Substrate ◽  
Structure Solution ◽  
Diffraction Patterns ◽  
Crystalline Domains

The origin of unknown polymorphic phases within thin films is still not well understood. This work reports on crystals of the molecule terthiophene which were grown by thermal gradient crystallization using glass-plate substrates. The crystalline domains displayed a plate-like morphology with an extended lateral size of about 100 µm, but a thickness of only a few µm. Specular X-ray diffraction patterns confirmed the presence of a new polymorph of terthiophene. Crystal structure solution from a single crystal peeled from the film revealed a structure with an extremely large unit-cell volume containing 42 independent molecules. In contrast to the previously determined crystal structure of terthiophene, a herringbone packing motif was observed where the terminal ends of the molecules are arranged within one plane (i.e. the molecular packing conforms to the flat substrate surface). This type of molecular packing is obtained by 180° flipped molecules combined with partially random (disordered) occupation. A densely packed interface between terthiophene crystallites and the substrate surface is obtained, this confirms that the new packing motif has adapted to the flat substrate surface.

Supercell and subcell description of the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate

2006 ◽  
Vol 62 (5) ◽  
pp. 919-925 ◽  
Author(s):  
Małgorzata Hołyńska ◽  
Iwona Bryndal ◽  
Tadeusz Lis
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Data Set ◽  
Space Group ◽  
X Ray ◽  
Average Structure ◽  
Structure Solution

The X-ray diffraction pattern obtained for a crystal of triammonium bis(O-phospho-L-serinate) trihydrate at 100 K displays the presence of weak superstructure reflections with odd l indices. Omission of the superstructure reflections leads to orthorhombic Laue symmetry. The structure may be solved and refined in the space group P212121 as an average structure omitting the weak reflections. The model reveals the presence of O-phospho-L-serinate monoanions, ammonium cations and partly disordered water molecules. The structure solution for the whole data set could be obtained only in the space group P21. There are two monoanions and two dianions of O-phospho-L-serinate per asymmetric unit, as well as six ordered ammonium cations and six water molecules.

Crystal structures and reference X-ray powder diffraction patterns of Sr4−xCaxPb2O8 (x=1,2,3)

1998 ◽  
Vol 13 (4) ◽  
pp. 232-240 ◽  
Author(s):  
W. Wong-Ng ◽  
J. A. Kaduk ◽  
W. Greenwood
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Alkaline Earth ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Diffraction Patterns

The crystal structure of the solid solution alkaline earth plumbate phase Sr4−xCaxPb2O8 was investigated using the X-ray Rietveld technique for x=1, 2, and 3. The lattice parameters a, b, c, and V were found to decrease linearly as the Sr at site 4h was replaced by Ca. The structure features chains of edge-sharing PbO6 octahedra, linked by seven-coordinated (Ca/Sr)–O monocapped trigonal prisms. The structure is similar to that of Pb3O4, which can be reformulated as Pb2IIPbIVO4. X-ray diffraction patterns for the solid solution members SrCa3Pb2O8, Sr2Ca2Pb2O8, and Sr3CaPb2O8 were prepared for inclusion in the Powder Diffraction File.

FOX: Modular Approach to Crystal Structure Determination from Powder Diffraction

2004 ◽  
Vol 443-444 ◽  
pp. 35-38 ◽  
Author(s):  
V. Favre-Nicolin ◽  
R. Černý
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Building Blocks ◽  
Adaptive Method ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neighboring Building ◽  
Diffraction Patterns

Program FOX for ab initio crystal structure determination from powder diffraction uses global optimization algorithms to find the correct structure by making trials in the direct space. It is a modular program, capable of using several criteria for evaluating each trial configuration, e.g. combining neutron and X-ray diffraction patterns. The program describes the structural building blocks (polyhedrons, molecules etc.) with their internal coordinates (Z-matrices), thus allowing natural constraints on interatomic distances and angles. Identical atoms shared between neighboring building blocks, and special positions are handled with an automatic, adaptive method (Dynamical Occupancy Correction). Several algorithms (Simulated Annealing, Parallel Tempering) are currently available. The program is based on an object-oriented crystallographic library ObjCryst++(programming language c++). The program and the library are available for Linux and Windows on http://objcryst.sourceforge.net. Inorganic and organic structures with the complexity up to 26 independents atoms are routinely solved from laboratory X-ray, synchrotron or neutron data.

scholarly journals Diffraction Pattern Simulation of Crystal Structure towards the Ionic Radius Changes Via Vesta Program

2019 ◽  
Vol 1 (2) ◽  
pp. 132-139
Author(s):  
Ari Sulistyo Rini
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Ionic Radius ◽  
Lattice Parameter ◽  
Peak Position ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Information ◽  
Diffraction Patterns ◽  
The Relationship

The Simulations of X-ray diffraction patterns of MgO, BaO and ZnS ceramics were successfully performed by VESTA program, based on the crystal structures visualization. The aim of this research was to obtain the relationship between ionic radius to the diffraction pattern. The X-ray diffraction pattern was generated from visualization of the crystal structure. The crystal structure information was obtained from JCPDS data which contained lattice parameter, atomic coordinate and the space group. The X-ray diffraction pattern parameters which are taken into account in this research are diffraction angle of 2 Theta and Intensity. The results indicated that the peak position and intensity of the diffraction pattern are influenced by ionic radius of the cations. Structural transformation was also detected from this simulation.

scholarly journals Synchrotron X-ray diffraction study of double perovskites Sr2RNbO6 (R = Sm, Gd, Dy, Ho, Y, Tm, and Lu)

2018 ◽  
Vol 33 (4) ◽  
pp. 279-286
Author(s):  
W. Wong-Ng ◽  
J. A. Kaduk ◽  
S. H. Lapidus ◽  
L. Ribaud ◽  
S. P. Diwanji
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Powder Diffraction ◽  
Double Perovskite ◽  
Rietveld Analysis ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Analysis Technique ◽  
Diffraction Patterns

A series of double-perovskite oxides, Sr2RNbO6 (R = Sm, Gd, Dy, Ho, Y, Tm, and Lu) were prepared and their crystal structure and powder diffraction reference patterns were determined using the Rietveld analysis technique. The crystal structure of each of the Sr2RNbO6 phase is reported in this paper. The R = Gd, Ho, and Lu samples were studied using synchrotron radiation, while R = Sm, Dy, Y, and Tm samples were studied using laboratory X-ray diffraction. Members of Sr2RNbO6 are monoclinic with a space group of P21/n and are isostructural with each other. Following the trend of “lanthanide contraction”, from R = Sm to Lu, the lattice parameters “a” of these compounds decreases from 5.84672(10) to 5.78100(3) Å, b from 5.93192(13) to 5.80977(3) Å, c from 8.3142(2) to 8.18957(5) Å, and V decreases from 288.355(11) to 275.057(2) Å3. In this double-perovskite series, the R3+ and Nb5+ ions are structurally ordered. The average Nb–O bond length is nearly constant, while the average R–O bond length decreases with the decreasing ionic radius of R3+. Powder diffraction patterns for these compounds have been submitted to the Powder Diffraction File (PDF).

A Suggestion on the Standard X-Ray Powder Diffraction Pattern of Barium Ferrite

1992 ◽  
Vol 7 (4) ◽  
pp. 212-214 ◽  
Author(s):  
H.S. Shin ◽  
S.-J. Kwon
Keyword(s):  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Barium Ferrite ◽  
Ferrite Powder ◽  
X Ray Diffraction ◽  
X Ray ◽  
Primary Peak ◽  
Diffraction Patterns

AbstractWe have examined the barium ferrite powder X-ray diffraction patterns in the PDF using experimental and calculated diffractograms. An improved calculated diffractogram is proposed. The result indicates that the primary peak of barium ferrite is not (107) but is (114).

Rietveld refinement of the ranciéite structure using synchrotron powder diffraction data

2008 ◽  
Vol 23 (1) ◽  
pp. 10-14 ◽  
Author(s):  
Jeffrey E. Post ◽  
Peter J. Heaney ◽  
Andreas Ertl
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Octahedral Sheet ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
The Mean

Rietveld refinement using synchrotron powder X-ray diffraction data of the ranciéite, Ca0.19K0.01(Mn4+0.91◻0.09)O2⋅0.63H2O, crystal structure reveals significant differences from that reported previously. The interlayer H2O molecules occupy sites halfway between the Mn,O octahedral sheets. The Mn sites in the octahedral sheets have 10% vacancies, and the mean Mn–O distance indicates that all Mn is tetravalent (Mn4+). The interlayer Ca cations are located above and below the Mn vacancies and are octahedrally coordinated to three O2 atoms in the octahedral sheet and three H2O molecules in the interlayer.

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