scholarly journals A new ordered vacancy compound; preparation and crystal structure of Ag3In5Te9

2019 ◽  
Vol 65 (5 Sept-Oct) ◽  
pp. 475
Author(s):  
P. Delgado-Niño ◽  
C. Chacón ◽  
And G. E. Delgado
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Ternary Compound ◽  
Powder Diffraction ◽  
Title Compound ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Space Group ◽  
X Ray

The new ordered vacancy compound Ag3In5Te9 was synthesized by the melt and annealing technique and its structure was refined from X-ray powder diffraction pattern using the Rietveld method. The title compound crystallizes in the tetragonal space group P 2c (Nº 112), with a = 6.3453(2) Å, c = 12.5754(7) Å, V = 506.32(4) Å3. The refinement of 23 instrumental and structural parameters led to Rp = 5.4%, Rwp = 5.8%, Rexp = 5.1 %, S = 1.1. This ternary compound is isostructural with Cu3In5Te9 and have a defect adamantane structure.

Crystal Structure of the New Compound TbCo0.67Ga1.33

2015 ◽  
Vol 1089 ◽  
pp. 102-106
Author(s):  
Liu Qing Liang ◽  
Wen Jun Shen ◽  
Ling Min Zeng ◽  
Cai Min Huang
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Ternary Compound ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structure Type ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray

A new ternary compound TbCo0.67Ga1.33 was discovered and studied by means of X-ray powder diffraction technique. The crystal structure of the new compound was refined by using Rietveld method from X-ray powder diffraction data. This compound crystallizes in the orthorhombic with the CeCu2 structure type( space group Imma, a = 0.43384(6) nm, b = 0.70193(1) nm, c = 0.75617(1) nm, Z = 4, and Dcalc = 8.512 g/cm3 ). The Rietveld refinement results were Rp = 0.0996, Rwp = 0.1277.

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

Crystal structure of potassium tetraperoxomolybdate (VI) K2[Mo(O2)4]

2005 ◽  
Vol 20 (3) ◽  
pp. 203-206 ◽  
Author(s):  
M. Grzywa ◽  
M. Różycka ◽  
W. Łasocha
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Structure Refinement ◽  
Crystal Structure Refinement ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters

Potassium tetraperoxomolybdate (VI) K2[Mo(O2)4] was prepared, and its X-ray powder diffraction pattern was recorded at low temperature (258 K). The unit cell parameters were refined to a=10.7891(2) Å, α=64.925(3)°, space group R−3c (167), Z=6. The compound is isostructural with potassium tetraperoxotungstate (VI) K2[W(O2)4] (Stomberg, 1988). The sample of K2[Mo(O2)4] was characterized by analytical investigations, and the results of crystal structure refinement by Rietveld method are presented; final RP and RWP are 9.79% and 12.37%, respectively.

Crystal Structure of the New Compound NdFeSb3

2007 ◽  
Vol 353-358 ◽  
pp. 3043-3046 ◽  
Author(s):  
Ping Li Qin ◽  
Liang Qin Nong ◽  
Ji Liang Zhang ◽  
Hai Qing Qin ◽  
Jiang Ping Liao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Structure Type ◽  
Lattice Parameters ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

The crystal structure of a new compound NdFeSb3 has been determined by X-ray powder diffraction using the Rietveld method. The compound crystallizes in the orthorhombic, space group Pbcm (No.57) with the CeNiSb3 structure type and lattice parameters a=1.26828(2)nm, b=0.61666(2)nm, c=1.81867(4) nm, z=12 and Dcalc=7.917g/cm3.

New diffraction data and crystal structure of HoCo0.67Ga1.33

2009 ◽  
Vol 24 (3) ◽  
pp. 247-249
Author(s):  
Jialin Yan ◽  
Liuqing Liang ◽  
Xingwen Lu ◽  
Lingmin Zeng ◽  
Liangqin Nong
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Space Group ◽  
X Ray ◽  
Structure Space

Compound HoCo0.67Ga1.33 was synthesized and studied by means of X-ray powder diffraction technique. HoCo0.67Ga1.33 was found to have the orthorhombic CeCu2 structure (space group Imma) with a=4.3479(2) Å, b=7.0351(3) Å, c=7.4876(3) Å, Z=4, and Dcalc=8.62 g/cm3. The crystal structure of HoCo0.67Ga1.33 was also refined by the Rietveld method. Ho atoms were found to occupy the 4e positions and mixed Co/Ga atoms to share the 8h positions of the space group Imma (No. 74).

X-ray powder diffraction data and structural study of Cd4GeSe6

1998 ◽  
Vol 13 (4) ◽  
pp. 202-209 ◽  
Author(s):  
J. A. Henao ◽  
J. M. Delgado ◽  
M. Quintero
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Room Temperature ◽  
Rietveld Method ◽  
Monoclinic Space Group ◽  
Temperature Phase ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Semiconducting Material

The X-ray powder diffraction pattern of the room temperature phase of Cd4GeSe6, a II4 □ IV VI6 semiconducting material, has been recorded and evaluated. This material crystallizes in the monoclinic space group Cc [No. 9] with a=12.847(3), b=7.407(2), c=12.854(2) Å, β=109.82(1)°, and Z=4. The powder diffraction pattern was also used to refine the crystal structure of this material employing the Rietveld method. The refinement of 56 parameters led to RWP=13.2%, RP=9.95% for 3751 step intensities and RB=7.05% and RF=5.20% for 833 reflections. Cd4GeSe6 can be considered a defect “adamantane-structure” material with a sphalerite-related superstructure.

Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine

2005 ◽  
Vol 61 (4) ◽  
pp. 435-442 ◽  
Author(s):  
Leonid A. Solovyov ◽  
A. M. Astachov ◽  
M. S. Molokeev ◽  
A. D. Vasiliev
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Potassium Salt ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Crystal Structure Analysis ◽  
Structure Model ◽  
X Ray ◽  
Decomposition Procedure ◽  
Patterson Search

The crystal structure of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine [K(C2H3N8O2)] was solved and refined from X-ray powder diffraction data by applying the derivative difference minimization (DDM) method. The compound is of interest as an energetic substance. The structure model was found from a Patterson search. The reflection intensities for the Patterson synthesis were derived from the powder profile by applying a newly developed DDM-based profile decomposition procedure. The use of the DDM method allowed successful location and unconstrained refinement of all the atomic positions, including those of three independent H atoms. The advantages of DDM in terms of the precision and reproducibility of the structural parameters are discussed in comparison to Rietveld refinement results. The failure to refine the H-atom positions by the Rietveld method was attributed to systematic errors associated with the background modelling, which are avoided by DDM.

Crystal structures of newly synthesized SbV1.50FeIII0.50(PO4)3 and (SbV0.50FeIII0.50)P2O7

2007 ◽  
Vol 22 (1) ◽  
pp. 47-54 ◽  
Author(s):  
Abderrahim Aatiq ◽  
Rachid Bakri
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Room Temperature ◽  
Rietveld Method ◽  
Hexagonal Cell ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Air Atmosphere

Synthesis and structure of two phosphates belonging to the ternary Sb2O5-Fe2O3-P2O5 system are reported. Structures of both SbV1.50FeIII0.50(PO4)3 and (SbV0.50FeIIIe0.50)P2O7 phases, obtained by solid state reaction in air atmosphere at 950 °C and 900 °C, respectively, were determined at room temperature from X-ray powder diffraction using the Rietveld method. Sb1.50Fe0.50(PO4)3 phosphate belongs to the Nasicon-type structure with R32 space group. Hexagonal cell parameters are ahex.=8.305(1) Å and chex.=22.035(2) Å. Rietveld refinement results show a 2-2 ordered distribution, along the c-axis, of X(1) and X(2) sites (crystallographic formula [Sb0.88Fe0.12]X(1)[Fe0.38Sb0.62]X(2)(PO4)3) in the Nasicon framework. (Sb0.50Fe0.50)P2O7 is isotypic with β-SbP2O7 pyrophosphate [Pna21 space group; a=7.865(1) Å, b=15.699(2) Å, c=7.847(1) Å]. Its crystal structure is built up from corner-shared SbO6 or FeO6 octahedra and P2O7 groups (two group types). Each P2O7 group shares its six vertices with three SbO6 and three FeO6 octahedra, and each octahedra is connected to six P2O7 groups. A quasi 1-1 ordered distribution, along the b-axis, of Sb5+ and Fe3+ ions in the pyrophosphate framework are observed.

Crystal structure and powder diffraction pattern of high-temperature modification of Pd73Sn14Te13

2007 ◽  
Vol 22 (4) ◽  
pp. 334-339 ◽  
Author(s):  
F. Laufek ◽  
A. Vymazalová ◽  
J. Plášil
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Title Compound ◽  
Rietveld Method ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Temperature Modification ◽  
High Temperature Modification

Crystal structure of high-temperature modification of Pd73Sn14Te13 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data of Pd73Sn14Te13 are a=7.6456(3) Å, c=13.9575(9) Å, V=706.75(6) Å3, space group P63cm (No. 185), Z=6, and Dx=10.71 g/cm3. The title compound is isostructural with Pd5Sb2 and Ni5As2; it can be considered as a stacking and filling variant of the Ni2In structure. An important structural feature in the high-temperature modification of Pd73Sn14Te13 is the presence of various Pd-Pd bonds.

X-Ray Powder Diffraction Data for the Al7Cu5Y Ternary Compound

2014 ◽  
Vol 950 ◽  
pp. 53-56
Author(s):  
Bin He ◽  
Ming Qin ◽  
Liu Qing Liang ◽  
Zhao Lu ◽  
De Gui Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ternary Compound ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Type ◽  
The Body ◽  
Lattice Parameters ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray

Crystal structure and X-ray powder diffraction data for the Al7Cu5Y ternary compound are presented. The compound crystallizes in the body-centered tetragonal with the Al7Fe5Y structure type (space group I4/mmm), the lattice parameters a = 8.6960(9) Å, c = 5.1256(7) Å, V =387.62 Å3, Z =2, ڑx =5.102 g/cm3, F30 = 275.5(0.0033, 33) and RIR =1.23.

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