A powder diffraction study of MIBaIn2(PO4)3 (MI=Na, K, Cs) with a langbeinite-type structure

2002 ◽  
Vol 17 (1) ◽  
pp. 1-6 ◽  
Author(s):  
D. Louër ◽  
V. Moise ◽  
M. Liégeois-Duyckaerts ◽  
A. Rulmont
Keyword(s):  
Diffraction Study ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Type Structure ◽  
Monochromatic Radiation ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
X Ray ◽  
Cell Parameters

Three phosphates, MIBaIn2(PO4)3 with MI=Na, K, Cs, isostructural to the langbeinite structure, have been studied from powder diffraction data collected with monochromatic radiation obtained from a conventional X-ray source. Precise powder data are reported, as well as cell parameters, i.e., a=10.026 08(9) Å, a=10.121 57(13) Å and a=10.226 94(9) Å for MI=Na, K and Cs, respectively. A Rietveld refinement has been carried out (space group P213), with final RF factors, 0.061, 0.041 and 0.027, and Rwp factors, 0.196, 0.142 and 0.129, for MI=Na, K and Cs, respectively. There are two octahedrally coordinated In3+ ions in the asymmetric unit and the final refinements suggest disorder on the two sites of the MI/Ba sublattice.

X-ray powder diffraction study of ZnGa2Te4

2002 ◽  
Vol 17 (1) ◽  
pp. 41-43 ◽  
Author(s):  
Rashmi ◽  
U. Dhawan
Keyword(s):  
Diffraction Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Tetrahedral Structure ◽  
X Ray ◽  
Cell Parameters ◽  
Ray Density

ZnGa2Te4 was found to crystallize in a defect tetrahedral structure with possible space group I4(82) with Z=2. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c and X-ray density were calculated. These were a=0.5930(1) nm, c=1.1859(3) nm, and Dx=5.7×103 kg/m3.

scholarly journals Synthesis and crystal structure of the quaternary semiconductor Cu2NiGeS4, a new stannite-type compound

2019 ◽  
Vol 65 (4 Jul-Aug) ◽  
pp. 355 ◽  
Author(s):  
G. E. Delgado ◽  
And V. Sagredo
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters

The crystal structure of the quaternary compound Cu2NiGeS4, belonging to the system I2-II-IV-VI4, was characterized by Rietveld refinement using X-ray powder diffraction data. This material crystallize with a stannite structure in the tetragonal space group I2m (Nº 121), Z = 2, unit cell parameters a = 5.3384(1) Å, c = 10.5732(3) Å, V = 301.32(3) Å3, acknowledged as a normal valence adamantane-structure.

X-ray powder diffraction study of CuInSeTe

2000 ◽  
Vol 15 (1) ◽  
pp. 65-68 ◽  
Author(s):  
Rashmi ◽  
D. K. Suri
Keyword(s):  
Diffraction Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Chalcopyrite Structure ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Ray Density

CuInSeTe was synthesized by the melt and anneal technique. The compound crystallized in the chalcopyrite structure having space group I4¯2d with Z=4. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c, X-ray density and u parameter were calculated. These are a=0.5987(1) nm, c=1.1979(4) nm, Dx=5.96×103kg/m3, and u=0.2498. Atomic positions in the unit cell are proposed.© 2000 International Centre for Diffraction Data.

scholarly journals Multicomponent Phases with CeAl2Ga2- and Y0.5Co3Ge3-Type Structures in the Gd–Ca–Fe–Co–Ge System

2019 ◽  
Vol 16 (1) ◽  
pp. 104-110
Author(s):  
V. Ya. Gvozdetskyi ◽  
R. E. Gladyshevskii ◽  
N. V. German
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Type Structure ◽  
Phase Cell ◽  
Powder Diffraction Data ◽  
Hexagonal Cell ◽  
X Ray ◽  
Cell Parameters

New quinary phases with the CeAl2Ga2 (tI10, I4/mmm) and Y0.5Co3Ge3 (hP8-2, P6/mmm) structure types were found at 500 ºC in the Gd–Ca–Fe–Co–Ge system based on X-ray powder diffraction data. They are Gd1‑xCaxFe2‑yCoyGe2 (x = 0.085(7)-0.551(6), y = 0.25-0.75, a = 3.99468(6)-4.00003(8), c = 10.1279(2)-10.3981(5) Å) and Ca0.5‑xGdxFe3‑yCoyGe3 (x = 0.031(1)-0.314(8), y = 0.75-2.25, a = 5.1081(1)-5.1218(1), c = 3.9751(1)-4.0451(2) Å). The c-parameter of the tetragonal CeAl2Ga2-type (122) phase cell depends much more on the Fe/Co and Gd/Ca ratios, than the a-parameter (which remains nearly the same). The volume of the 122 cell increases with increasing Fe and Ca content. The c-parameter of the hexagonal cell of the Y0.5Co3Ge3-type (0.533) phase also depends more strongly on the Fe/Co content than the a-parameter, but Gd/Ca substitutions have little effect on the cell parameters. The following new quaternary and ternary phases were also discovered: GdFe2‑yCoyGe2 (y = 0.5-1.5, a = 3.99419(5)-3.99750(7), c = 10.3271(2)-10.1173(3) Å) with CeAl2Ga2-type structure and Gd0.5Fe3‑yCoyGe3 (y = 0.75-1.5, a = 5.1247(8)-5.1225(7), c = 4.052(1)-4.010(1) Å), Ca0.5Fe3‑yCoyGe3 (y = 0.75-2.25, a = 5.1153(2)-5.1066(2), c = 4.0451(2)-3.9839(3) Å), Ca0.5Fe3Ge3 (a = 5.10167(9), c = 4.06565(7) Å), and Ca0.5Co3Ge3 (a = 5.0899(2), c = 3.9199(1) Å) with Y0.5Co3Ge3-type structure. 

scholarly journals Rietveld Structure Refinement of the Stilbite Crystals from Deccan Traps (India) Using X-ray Powder Diffraction Data

2019 ◽  
Vol 70 (7) ◽  
pp. 2379-2384
Author(s):  
Gheorghe Branoiu ◽  
Ibrahim Ramadan
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Deccan Traps ◽  
Western India ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Parameters

The crystal structure of a spectacular sample of stilbite from Pune region located in the Deccan Traps (western India) has been refined using X-Ray powder diffraction data and the Rietveld method. The Rietveld refinement was carried out using the computer program Diffracplus TOPAS 4.1. The pseudo-Voigt (pV) profile function was used for the fit of the peaks. The Rietveld refinement of the analyzed sample in the space group C2/m (No.12): a=13.606 �, b=18.260 �, c=11.253 �, b=127.432�, Z=8, confirm the basic stilbite structure. The chemical composition of the stilbite crystals from Pune region (India) was determined by EDX analysis. The paper presents a new set of the unit cell parameters and fractional coordinates that define the stilbite crystal structure. The quality of the sample analyzed was pristine, the sample being collected from an association of apophyllite-stilbite crystals of centimetric dimensions.

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.

X-ray powder diffraction characterization of disilver trihydrogen paraperiodate

2006 ◽  
Vol 21 (1) ◽  
pp. 52-55
Author(s):  
Norberto Masciocchi ◽  
Davide Gianni
Keyword(s):  
Hydrogen Bonds ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Two Dimensional ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Cell Parameters ◽  
Full Profile

X-ray powder diffraction data for the trigonal form of disilver trihydrogen paraperiodate, Ag2H3IO6, are reported. The cell parameters are a=5.941 89(3), c=12.7253(1) Å, V=389.089(6) Å3, and ρ=5.65 g cm−3 for Z=3. A full-profile Rietveld refinement confirms the monophasic nature of the sample and the presence of two-dimensional corrugated layers of the A2BO6 type linked by hydrogen bonds. Short unsupported Ag–Ag contacts (about 3.02 Å) of the argentophilic type are also shown.

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.

Rietveld Refinement of the BaTiO3 from X-Ray Powder Diffraction

2009 ◽  
Vol 79-82 ◽  
pp. 593-596
Author(s):  
Feng Sun ◽  
Yan Sheng Yin
Keyword(s):  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Ferroelectric Ceramic ◽  
Powder Diffraction Data ◽  
Ceramic Powders ◽  
Space Group ◽  
X Ray

The ferroelectric ceramic BaTiO3 was synthesized at 1000 °C for 5 h. The structure of the system under study was refined on the basis of X-ray powder diffraction data using the Rietveld method. The system crystallizes in the space group P4mm（99）. The refinement of instrumental and structural parameters led to reliable values for the Rp, Rwp and Rexp.We use the TOPAS software of Bruker AXS to refine this ceramic powders and show its conformation

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