X-RAY DIFFRACTION STUDY ON THE CRYSTAL STRUCTURE OF Sm1+xBa2−xCu3O7−y

1988 ◽  
Vol 02 (02) ◽  
pp. 583-588 ◽  
Author(s):  
H. ASANO ◽  
Y. YOKOYAMA ◽  
M. NISHINO ◽  
H. KATOH ◽  
H. AKINAGA ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Diffraction Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Changes

Crystal structures in solid solution of Sm 1+x Ba 2−x Cu 3 O 7−y (X = 0 - 0.4) have been investigated by Rietveld analysis of X-ray powder diffraction data. The structure changes from orthorhombic to tetragonal at x=0.2. With the increase of x, Tc decreases monotonically from 90 K and the compound becomes semiconducting at x=0.4.

Powder diffraction data and Rietveld refinement of Hägg-carbide, χ-Fe5C2

1999 ◽  
Vol 14 (2) ◽  
pp. 130-132 ◽  
Author(s):  
Johannes J. Retief
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Systematic Errors ◽  
Rietveld Analysis ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental Values

The structure and powder diffraction data of Hägg-carbide (χ-Fe5C2) have been redetermined and improved by X-ray diffraction. Experimental values of 2θ, corrected for systematic errors, relative peak intensities, lattice spacings, and the Miller indices of 27 observed reflections up to 100° 2θ are reported. The unit cell is monoclinic (space group C2/c, Z=4) with a=11.588 Å, b=4.579 Å, c=5.059 Å, and β=97.75°. The crystal structure has been refined by Rietveld analysis, resulting in Rwp=0.073.

scholarly journals RbCa2Nb3O10from X-ray powder data

2009 ◽  
Vol 65 (6) ◽  
pp. i44-i44 ◽  
Author(s):  
Zhen-Hua Liang ◽  
Kai-Bin Tang ◽  
Qian-Wang Chen ◽  
Hua-Gui Zheng
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
Perovskite Structure ◽  
Three Dimensional ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray

Rubidium dicalcium triniobate(V), RbCa2Nb3O10, has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion–Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO3perovskite structure along theabplane. The rubidium ions (4/mmmsymmetry) are located in the interstitial space.

The layered monodiphosphate Li9Ga3(P2O7)3(PO4)2 refined from X-ray powder data

2006 ◽  
Vol 62 (5) ◽  
pp. i112-i113 ◽  
Author(s):  
Xiao-Xuan Liu ◽  
Cheng-Xin Wang ◽  
Shu-Ming Luo ◽  
Jin-Xiao Mi
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Method ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Analysis ◽  
Interstitial Space ◽  
Powder Diffraction Data ◽  
Lithium Ions ◽  
X Ray

Nonalithium trigallium(III) tris[pyrophosphate(V)] diphosphate(V), Li9Ga3(P2O7)3(PO4)2, has been synthesized by a hydrothermal method and its crystal structure solved from X-ray powder diffraction data using Rietveld analysis. The structure is based on separate layers parallel to (001), consisting of GaO6 octahedra that share corners with PO4 tetrahedra and P2O7 groups. The lithium ions are located in the interstitial space.

scholarly journals Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X-ray diffraction data

2018 ◽  
Vol 74 (4) ◽  
pp. 514-517 ◽  
Author(s):  
Dongmin Lee ◽  
Hyeri Bu ◽  
Dohwan Kim ◽  
Jooeun Hyoung ◽  
Seung-Tae Hong
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Wyckoff Position ◽  
Hydrated Calcium

The crystal structure of calcium perchlorate anhydrate was determined from laboratory X-ray powder diffraction data. The title compound was obtained by heating hydrated calcium perchlorate [Ca(ClO4)2·xH2O] at 623 K in air for 12 h. It crystallizes in the orthorhombic space group Pbca and is isotypic with Ca(AlD4)2. The asymmetric unit contains one Ca, two Cl and eight O sites, all on general sites (Wyckoff position 8c). The crystal structure consists of isolated ClO4 − tetrahedra and Ca2+ cations. The Ca2+ cation is coordinated by eight O atoms of eight symmetry-related ClO4 − tetrahedra within a distorted square-antiprismatic environment.

scholarly journals Ab initio and DFT study on Cu (II) complex salicylate derivative

2014 ◽  
Vol 70 (a1) ◽  
pp. C1442-C1442
Author(s):  
Karthikeyan Natarajan ◽  
Sathya Duraisamy ◽  
Sivakumar Kandasamy
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent developments in the direct-space approaches for structure solution, ab initio crystal structure analysis of molecular solids can be accomplished from X-ray powder diffraction data. It should be recalled that crystal structure determination from laboratory X-ray powder diffraction data is a far more difficult task than that of its single-crystal counterpart, particularly when the molecule possesses considerable flexibility or there are multiple molecules in the asymmetric unit. Salicylic acid and its derivatives used as an anti-inflammatory drug are known for its numerous medicinal applications. In our study, we synthesized mononuclear copper (II) complex of salicylate derivative. The structural characterization of the prepared compound was carried out using powder X-ray diffraction studies. Crystal structure of the compound has been solved by direct-space approach and refined by a combination of Rietveld method using TOPAS Academic V4.1. Density Functional Theory (DFT) calculations have to be carried in the solid state for the compound using GaussianW9.0 in the frame work of a generalized-gradient approximation (GGA). The geometry optimization was to be performed using B3LYP density functional theory. The atomic coordinates were taken from the final X-ray refinement cycle.

Powder X-ray diffraction study of synthetic PdSn

2006 ◽  
Vol 21 (4) ◽  
pp. 307-309 ◽  
Author(s):  
František Laufek ◽  
Anna Vymazalová ◽  
František Laufek ◽  
Jakub Plášil
Keyword(s):  
Diffraction Study ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Improved X-ray powder diffraction data for synthetic PdSn are reported. Powder diffraction data were collected with a laboratory X-ray source (CuKα) for Rietveld refinement. Refined crystallographic data for PdSn (orthorhombic, Pnma) are a=6.1388(4), b=3.89226(3), c=6.3377(4) Å, V=151.43(2) Å3, Z=4, and Dx=9.87 g∕cm3.

Powder X-ray diffraction of levothyroxine sodium pentahydrate, C15H10I4NNaO4(H2O)5

2015 ◽  
Vol 30 (4) ◽  
pp. 370-371
Author(s):  
J.A. Kaduk ◽  
K. Zhong ◽  
T.N. Blanton ◽  
S. Gates ◽  
T.G. Fawcett
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Levothyroxine Sodium ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Synchrotron Powder Diffraction

The room-temperature crystal structure of levothyroxine sodium pentahydrate has been refined using synchrotron powder diffraction data. The compound crystallizes in space group P1 (#1) with a = 8.2489(4), b = 9.4868(5), c = 15.8298(6) Å, α = 84.1387(4), β = 83.1560(3), γ = 85.0482(3) deg, V = 1220.071(9) Å3, and Z = 2. Hydrogen atoms (missing from the previously-reported structure) were included.

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