scholarly journals Structural and vibrational study of titanium Monophosphates Na0.5M0.25Ti2 (PO4)3 (M = Mn, Ni)

2019 ◽  
Vol 9 (5) ◽  
pp. 355-362
Author(s):  
El Mehdi Majdi ◽  
Soufiane Zerraf ◽  
Hamza Marouani ◽  
Smail Elmakhloufy ◽  
Mustafa Belhabra ◽  
...  
Keyword(s):  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Ir Spectrometry ◽  
Orthorhombic System ◽  
X Ray ◽  
Cell Parameters ◽  
Vibrational Study ◽  
Tio6 Octahedra ◽  
Titanium Phosphates ◽  
Scanning Electron

This work is a systematic study of titanium phosphates compounds Na0.5M0.25Ti2(PO4)3 (M = Mn, Ni), which are characterized by X-ray diffraction (XRD), IR spectrometry, Raman and scanning electron microscopy. Indeed, the crystalline structures of the two compounds were determined in the orthorhombic system, with space group Pmmm (Z = 4); the determined unit cell parameters are: a = 14.59Å, b = 13.31 Å, c = 2.6 Å for Na0.5Mn0.25Ti2(PO4)3, and a = 14.60 Å, b = 13.31 Å, c = 2.67Å for Na0.5Ni0.25Ti2(PO4)3. The structures, compared to that of Li0.5M0.25Ti2(PO4)3, are constructed from [TiO6] octahedra and [PO4] tetrahedra connected by sharing angles along the c axis. The cations M = Mn2+, Ni2+, are located in half of the antiprismatic infection sites and are ordered.

X-ray powder diffraction data of LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites

2021 ◽  
pp. 1-6
Author(s):  
Mariana M. V. M. Souza ◽  
Alex Maza ◽  
Pablo V. Tuza
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Pechini Method ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Modified Pechini Method ◽  
Scanning Electron

In the present work, LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites were synthesized by the modified Pechini method. These materials were characterized using X-ray fluorescence, scanning electron microscopy, and powder X-ray diffraction coupled to the Rietveld method. The crystal structure of these materials is orthorhombic, with space group Pbnm (No 62). The unit-cell parameters are a = 5.535(5) Å, b = 5.527(3) Å, c = 7.819(7) Å, V = 239.2(3) Å3, for the LaNi0.5Ti0.45Co0.05O3, a = 5.538(6) Å, b = 5.528(4) Å, c = 7.825(10) Å, V = 239.5(4) Å3, for the LaNi0.45Co0.05Ti0.5O3, and a = 5.540(2) Å, b = 5.5334(15) Å, c = 7.834(3) Å, V = 240.2(1) Å3, for the LaNi0.5Ti0.5O3.

scholarly journals Vibrational Study, Reinvestigation of the Crystal Structure of MgHPO4.3H2O and Calculated IR Frequencies for the PO43- by Isotopic Substitutions

2021 ◽  
Vol 12 (3) ◽  
pp. 4140-4154
Keyword(s):  
Crystal Structure ◽  
Group Analysis ◽  
Factor Group ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Vibrational Study ◽  
Ir Frequencies

The monohydrogenomonophosphatetrihydrate of magnesium MgHPO4.3H2O was reinvestigated by X-ray diffraction, vibrational spectroscopy, nuclear magnetic resonance and calculation of the IR frequencies by using isotopic substitutions. MgHPO4.3H2O is orthorhombic, space group Pbca with the following unit-cell parameters: a = 10.0133(2) Å, b= 10.2136(1) Å, c =10.6853(2) Å, Z = 8 and V = 1092.81(3) Å3. Raman and infrared spectra of MgHPO4.3H2O have been recorded and interpreted on the basis of factor group analysis. The occurrence of the four frequencies ν1, v2, v3, v4 in the vibrational spectra confirms the existence of the PO43− tetrahedron.

Synthesis and X-ray diffraction data of (4R)-methyl-3-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)thiazolidin-4-carboxylate, C14H13ClN4O3S

2019 ◽  
Vol 35 (1) ◽  
pp. 41-44
Author(s):  
Fausto M. Güiza ◽  
Arnold R. Romero Bohórquez ◽  
J. A. Henao ◽  
H. A. Camargo
Keyword(s):  
Mass Spectrometry ◽  
Infrared Spectroscopy ◽  
Cycloaddition Reaction ◽  
Unit Cell ◽  
Dipolar Cycloaddition ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Orthorhombic System ◽  
X Ray ◽  
Cell Parameters

The new compound (4R)-methyl-3-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)thiazolidin-4-carboxylate was synthesized by the 1,3-dipolar cycloaddition reaction between (4R)-methyl-3-propionyl-thiazolidin-4-carboxylate (1) and 4-chlorophenylazide using the click chemistry approach. Molecular characterization was carried out by infrared spectroscopy and mass spectrometry. The X-ray powder diffraction study determined that the title compound crystallized in an orthorhombic system with unit-cell parameters a = 20.876 (2) Å, b = 12.111 (1) Å, and c = 6.288 (9) Å. The volume of the unit cell is V = 1589.7 (2) Å3. All measured diffraction maxima were indexed and are consistent with the P2221 space group (No. 17). No detectable impurities were observed.

Powder diffraction investigations of 2,2′-Thiobis(4-methyl-6-tert-butylphenol) and 2,2′-Methylenebis(4-methyl-6-tert-butylphenol)

2005 ◽  
Vol 20 (1) ◽  
pp. 67-70
Author(s):  
B. Lasocha ◽  
M. Grzywa ◽  
W. Lasocha
Keyword(s):  
Room Temperature ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Orthorhombic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Phenol Derivatives

X-ray diffraction investigations of two phenol derivatives - 2,2′-Thiobis(4-methyl-6-tert-butylphenol) and 2,2′-Methylenebis(4-methyl-6-tert-butylphenol) were carried out. Both compounds at room temperature have similar cell volume and the same number of molecules in an unit cell. However, 2,2′-Thiobis(4-methyl-6-tert-butylphenol) crystallizes in the monoclinic system with unit cell parameters refined to a=0.8278(2) nm, b=1.2968(4) nm, c=1.9493(7) nm, β=90.93(2)°, space group P21∕n(14), whereas 2,2′-Methylenebis(4-methyl-6-tert-butylphenol) crystallizes in the orthorhombic system with unit cell parameters refined to a=1.6203(5) nm, b=1.2827(5) nm, c=1.0197(3) nm, space group Pna21(33). The investigated C22H30O2S turned out to be a new polymorph of 2,2′-Thiobis(4-methyl-6-tert-butylphenol).

Structural Study of a new Compound Based on Acid 1,4-Cyclohexanedicarboxylic (1,4-CDC)

2010 ◽  
Vol 6 (1) ◽  
pp. 891-896
Author(s):  
Manel Halouani ◽  
M. Dammak ◽  
N. Audebrand ◽  
L. Ktari
Keyword(s):  
Aqueous Solution ◽  
Water Molecules ◽  
Carboxyl Group ◽  
X Ray Diffraction ◽  
Compound I ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Cyclohexanedicarboxylic Acid

One nickel 1,4-cyclohexanedicarboxylate coordination polymers, Ni2 [(O10C6H4)(COO)2].2H2O  (I), was hydrothermally synthesized from an aqueous solution of Ni (NO3)2.6H2O, (1,4-CDC) (1,4-CDC = 1,4-cyclohexanedicarboxylic acid) and tetramethylammonium nitrate. Compound (I) crystallizes in the monoclinic system with the C2/m space group. The unit cell parameters are a = 20.1160 (16) Å, b = 9.9387 (10) Å, c = 6.3672 (6) Å, β = 97.007 (3) (°), V= 1263.5 (2) (Å3) and Dx= 1.751g/cm3. The refinement converged into R= 0.036 and RW = 0.092. The structure, determined by single crystal X-ray diffraction, consists of two nickel atoms Ni (1) and Ni (2). Lots of ways of which is surrounded by six oxygen atoms, a carboxyl group and two water molecules.

scholarly journals Crystallization and preliminary X-ray diffraction analysis of the Csu pili CsuC–CsuA/B chaperone–major subunit pre-assembly complex fromAcinetobacter baumannii

2015 ◽  
Vol 71 (6) ◽  
pp. 770-774 ◽  
Author(s):  
Natalia Pakharukova ◽  
Minna Tuittila ◽  
Sari Paavilainen ◽  
Anton Zavialov
Keyword(s):  
Diffusion Method ◽  
X Ray Diffraction ◽  
Hanging Drop ◽  
Unit Cell Parameters ◽  
Gram Negative ◽  
X Ray ◽  
Cell Parameters ◽  
Abiotic Surfaces ◽  
Vapour Diffusion ◽  
Fimbrial Adhesins

The attachment of many Gram-negative pathogens to biotic and abiotic surfaces is mediated by fimbrial adhesins, which are assembledviathe classical, alternative and archaic chaperone–usher (CU) pathways. The archaic CU fimbrial adhesins have the widest phylogenetic distribution, yet very little is known about their structure and mechanism of assembly. To elucidate the biogenesis of archaic CU systems, structural analysis of the Csu fimbriae, which are used byAcinetobacter baumanniito form stable biofilms and cause nosocomial infection, was focused on. The major fimbriae subunit CsuA/B complexed with the CsuC chaperone was purified from the periplasm ofEscherichia colicells co-expressing CsuA/B and CsuC, and the complex was crystallized in PEG 3350 solution using the hanging-drop vapour-diffusion method. Selenomethionine-labelled CsuC–CsuA/B complex was purified and crystallized under the same conditions. The crystals diffracted to 2.40 Å resolution and belonged to the hexagonal space groupP6422, with unit-cell parametersa=b= 94.71,c = 187.05 Å, α = β = 90, γ = 120°. Initial phases were derived from a single anomalous diffraction (SAD) experiment using the selenomethionine derivative.

Silicate-germanate K2Y[(Si3Ge)O10(OH)] with unusual complex corrugated layer and its correlation to ring silicate gerenite and chain silicate chkalovite

2020 ◽  
Vol 235 (4-5) ◽  
pp. 167-172
Author(s):  
Anastasiia P. Topnikova ◽  
Elena L. Belokoneva ◽  
Olga V. Dimitrova ◽  
Anatoly S. Volkov ◽  
Leokadiya V. Zorina
Keyword(s):  
Low Temperature ◽  
Cross Section ◽  
Complex Anion ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Chain Silicate ◽  
Novel Complex

AbstractA new silicate-germanate K2Y[(Si3Ge)O10(OH)] was synthesized hydrothermally in a system Y2O3:GeO2:SiO2 = 1:1:2 (T = 280 °C; P = 90–100 atm.); K2CO3 was added to the solution as a mineralizer. Single-crystal X-ray diffraction experiment was carried out at low temperature (150 K). The unit cell parameters are a = 10.4975(4), b = 6.9567(2), c = 15.4001(6) Å, β = 104.894(4)°; V = 1086.86(7) Å3; space group is P 21/c. A novel complex anion is presented by corrugated (Si,Ge) tetrahedral layers connected by couples of YO6 octahedra into the mixed microporous framework with the channels along b and a axes, the maximal size of cross-section is ~5.6 Å. This structure has similarity with the two minerals: ring silicate gerenite (Ca,Na)2(Y,REE)3Si6O18 · 2H2O and chain silicate chkalovite Na2BeSi2O6. Six-member rings with 1̅ symmetry as in gerenite are distinguished in the new layer. They are mutually perpendicular to each other and connected by additional tetrahedra. Straight crossing chains in chkalovite change to zigzag four-link chains in the new silicate-germanate layer.

scholarly journals Crystal Structure Refinements of Four Monazite Samples from Different Localities

Minerals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1028 ◽  
Author(s):  
M. Mashrur Zaman ◽  
Sytle M. Antao
Keyword(s):  
Crystal Structure ◽  
Electron Probe ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Large Unit Cell ◽  
A Site

This study investigates the crystal chemistry of monazite (APO4, where A = Lanthanides = Ln, as well as Y, Th, U, Ca, and Pb) based on four samples from different localities using single-crystal X-ray diffraction and electron-probe microanalysis. The crystal structure of all four samples are well refined, as indicated by their refinement statistics. Relatively large unit-cell parameters (a = 6.7640(5), b = 6.9850(4), c = 6.4500(3) Å, β = 103.584(2)°, and V = 296.22(3) Å3) are obtained for a detrital monazite-Ce from Cox’s Bazar, Bangladesh. Sm-rich monazite from Gunnison County, Colorado, USA, has smaller unit-cell parameters (a = 6.7010(4), b = 6.9080(4), c = 6.4300(4) Å, β = 103.817(3)°, and V = 289.04(3) Å3). The a, b, and c unit-cell parameters vary linearly with the unit-cell volume, V. The change in the a parameter is large (0.2 Å) and is related to the type of cations occupying the A site. The average <A-O> distances vary linearly with V, whereas the average <P-O> distances are nearly constant because the PO4 group is a rigid tetrahedron.

scholarly journals Synthesis, purification and crystallographic studies of the C-terminal sterol carrier protein type 2 (SCP-2) domain of human hydroxysteroid dehydrogenase-like protein 2

2015 ◽  
Vol 71 (7) ◽  
pp. 901-905 ◽  
Author(s):  
Zhong Cheng ◽  
Yao Li ◽  
Chun Sui ◽  
Xiaobo Sun ◽  
Yong Xie
Keyword(s):  
Catalytic Domain ◽  
Hydroxysteroid Dehydrogenase ◽  
Carrier Protein ◽  
Sterol Carrier Protein ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Protein Molecules

Human hydroxysteroid dehydrogenase-like protein 2 (HSDL2) is a member of the short-chain dehydrogenase/reductase (SDR) subfamily of oxidoreductases and contains an N-terminal catalytic domain and a C-termianl sterol carrier protein type 2 (SCP-2) domain. In this study, the C-terminal SCP-2 domain of human HSDL2, including residues Lys318–Arg416, was produced inEscherichia coli, purified and crystallized. X-ray diffraction data were collected to 2.10 Å resolution. The crystal belonged to the trigonal space groupP3121 (orP3221), with unit-cell parametersa=b= 70.4,c= 60.6 Å, α = β = 90, γ = 120°. Two protein molecules are present in the asymmetric unit, resulting in a Matthews coefficient of 2.16 Å3 Da−1and an approximate solvent content of 43%.

Refinement of the crystal structure of sieleckiite and revision of its symmetry

2017 ◽  
Vol 81 (4) ◽  
pp. 917-922
Author(s):  
Peter Elliott
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Aluminium Phosphate ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Phosphate Mineral

AbstractThe crystal structure of the copper aluminium phosphate mineral sieleckiite, Cu3Al4(PO4)2 (OH)12·2H2O, from the Mt Oxide copper mine, Queensland, Australia was solved from single-crystal X-ray diffraction data utilizing synchrotron radiation. Sieleckiite has monoclinic rather than triclinic symmetry as previously reported and is space group C2/m with unit-cell parameters a = 11.711(2), b = 6.9233(14), c = 9.828(2) Å, β = 92.88(3)°, V = 795.8(3) Å3and Z = 2. The crystal structure, which has been refined to R1 = 0.0456 on the basis of 1186 unique reflections with Fo > 4σF, is a framework of corner-, edge- and face- sharing Cu and Al octahedra and PO4 tetrahedra.

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