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.

scholarly journals Preparation, differential thermal analysis and crystal structure of the new quaternary compound CuVInSe3

2018 ◽  
Vol 64 (6) ◽  
pp. 548
Author(s):  
Gustavo Marroquin ◽  
Gerzon E. Delgado ◽  
Pedro Grima-Gallardo ◽  
Miguel Quintero
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
Powder Diffraction ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters ◽  
Structural Variables

The crystal structure of the quaternary compound CuVInSe3 belonging to the system (CuInSe2)1-x(VSe)x with x= ½, was analyzed using X-ray powder diffraction data. This material was synthesized by the melt and anneal method and crystallizes in the tetragonal space group P2c (Nº 112), with unit cell parameters a = 5.7909(4) Å, c = 11.625(1) Å, V = 389.84(5) Å3. The Rietveld refinement of 25 instrumental and structural variables led to Rexp = 6.6 %, Rp = 8.7 %, Rwp = 8.8 % and S = 1.3 for 4501 step intensities and 153 independent reflections. This compound has a normal adamantane structure and is isostructural with CuFeInSe3. The DTA indicates that this compound melts at 1332 K.

Zýkait z dolu Lehnschafter u Mikulova v Krušných horách (Česká republika) - popis a Ramanova spektroskopie

2021 ◽  
Vol 29 (2) ◽  
pp. 241-248
Author(s):  
Jiří Sejkora ◽  
Roman Gramblička
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Czech Republic ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Water Molecules ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters

The zýkaite samples were found at abandoned Lehnschafter mine near Mikulov in the Krušné hory Mts. (Czech Republic). It occurs as irregular white to light greenish rounded to spherical aggregates up to 1.5 cm in size composed of tiny acicular crystals up to 5 - 10 μm in length. Its empirical formula can be expressed as (Fe3.79Al0.02)Σ3.81[(AsO4)2.66(PO4)0.20(SiO4)0.07]Σ2.93 (SO4)1.07(OH)0.44·15H2O (mean of 3 spot analyzes; on the basis of As+P+S+Si = 4 apfu).Zýkaite is probably monoclinic, with the unit-cell parameters refined from X-ray powder diffraction data: a 21.195(8), b 7.052(2), c 36.518(17) Å, β 91.07(2)° and V 5458(2) Å3. Raman spectroscopy documented the presence of both (AsO4)3- and (SO4)2- units in the crystal structure of zýkaite. Multiple Raman bands connected with vibrations of water molecules and (AsO4)3- groups indicate the presence of more structurally non-equivalent these groups in the crystal stucture of zýkaite.

Crystal structure determination from powder diffraction data of the coumarin vanillin chalcone

2014 ◽  
Vol 29 (4) ◽  
pp. 361-365 ◽  
Author(s):  
Afef Ghouili ◽  
Jan Rohlicek ◽  
Taïcir Ben Ayed ◽  
Rached Ben Hassen
Keyword(s):  
Crystal Structure ◽  
Fourier Transform ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Schmidt Reaction ◽  
X Ray ◽  
Cell Parameters ◽  
C Nmr

4-hydroxy-3-methoxyphenyl-4-hydroxycoumarin chalcone (C19H14O6) was synthesized by the Claisen–Schmidt reaction with the condensation of 3-acetyl-4-hydroxycoumarin with 4-hydroxy-3-methoxybenzaldehyde (vanillin). The new compound was characterized by Fourier transform infrared microscopy, UV–vis 1H, and 13C NMR spectroscopy and its crystal structure was ab initio determined from laboratory X-ray powder diffraction data. The crystal structure is monoclinic with unit-cell parameters a = 14.3181(4), b = 8.040 71(9), c = 13.5524(3), β = 100.3559(13)°, V = 1534.84(6) Å3, and space group P21/c.

scholarly journals Crystal structure and powder X-ray diffraction data of the super-paramagnetic compound CuFeInTe3

2021 ◽  
Vol 67 (2 Mar-Apr) ◽  
pp. 305
Author(s):  
G. E. Delgado ◽  
P. Grima-Gallardo ◽  
J. A. Aitken ◽  
H. Cabrera ◽  
J. Cisterna ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters ◽  
Figures Of Merit

The crystal structure of the new CuFeInTe3 quaternary compound was studied by the Rietveld method from powder X-ray diffraction data. The CuFeInTe3 compound crystallize in the tetragonal CuFeInSe3-type structure with space group P2c (Nº 112), and unit cell parameters a = 6.1842(1) Å, c = 12.4163(2) Å, V = 474.85(1) Å3. The density of CuFeInTe3 is rx = 5.753 g cm−3. The reliability factors of the Rietveld refinement results are Rp= 5.5%, Rwp= 6.1%, Rexp= 4.7%, and S= 1.3. The powder XRD data of CuFeInTe3 are presented and the figures of merit of indexation are M20 = 79.4 and F30 = 43.3 (0.0045, 154).

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.

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. %.

Crystal structure of the ternary semiconductor Cu2In14/3□4/3Se8 determined by X-ray powder diffraction data

2018 ◽  
Vol 33 (3) ◽  
pp. 237-241 ◽  
Author(s):  
Gerzon E. Delgado ◽  
Luigi Manfredy ◽  
S. A. López-Rivera
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structural Models ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Ternary Semiconductor

The crystal structure of the partially ordered vacancy compound Cu2In14/3□4/3Se8, belonging to the system I3-III7-□2-VI12, was analyzed using X-ray powder diffraction data. Several structural models were derived from the structure of the selenium-rich phase β-Cu0.39In1.2Se2 by permuting the cations in the available Wyckoff positions. The refinement of the best model by the Rietveld method in the tetragonal space group P$\overline 4 $ 2c (No 112), with unit-cell parameters a = 5.7487(3) Å, c = 11.5106(6) Å, V = 380.40(3) Å3, led to Rp = 9.0%, Rwp = 9.9%, Rexp = 7.2%, S = 1.4 for 134 independent reflections. This model has the following Wyckoff site atomic distribution: Cu in 2e (0,0,0); In in 2b (½,0,¼), 2d (0,½,¼), and 2f (½,½,0);□ in 2f (½,½,0); Se in 8n (x,y,z).

Synthesis and crystal structure of (Ag,Pd)22Se6

2013 ◽  
Vol 28 (1) ◽  
pp. 13-17 ◽  
Author(s):  
F. Laufek ◽  
A. Vymazalová ◽  
D.A. Chareev ◽  
A.V. Kristavchuk ◽  
J. Drahokoupil ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Glass Tube ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters ◽  
Silica Glass Tube

The (Ag,Pd)22Se6 phase was synthesized from individual elements by silica glass tube technique and structurally characterized from powder X-ray diffraction data. The (Ag,Pd)22Se6 phase crystallizes in Fm$\overline3$m symmetry, unit-cell parameters: a = 12.3169(2) Å, V = 1862.55(5) Å3, Z = 4, and Dc = 10.01 g/cm3. The crystal structure of the (Ag,Pd)22Se6 phase represents a stuffed 3a.3a.3a superstructure of the Pd structure (fcc), where only 4 from 108 available octahedral holes are occupied. Its crystal structure is related to the Cr23C6 structure type.

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 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.

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