scholarly journals SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND QUANTUM CHEMICAL CALCULATIONS OF [Cu2(C6H9N3S)2(ClO4)2] π-COMPLEX WITH 2-ALLYLAMINO-5-METHYL-1,3,4-THIADIAZOLE

2021 ◽  
Vol 26 (1(77)) ◽  
pp. 16-25
Author(s):  
Yu. I. Slyvka ◽  
E. A. Goreshnik ◽  
N. T. Pokhodylo ◽  
М. G. Mys’kiv
Keyword(s):  
Crystal Structure ◽  
Computational Analysis ◽  
Structure Characterization ◽  
Electrochemical Technique ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Complex ◽  
Centrosymmetric Dimers

This work is focused on the synthesis and structure characterization of the novel Cu(I) π-complex [Cu2(Thiaz1)2(ClO4)2] (1) with 2-allylamino-5-methyl-1,3,4-thiadiazole (Thiaz1) ligand. The crystals of the compound were obtained by means of the alternating-current electrochemical technique and studied using single crystal X-ray diffraction. The crystal structure of the complex 1 is constructed from the centrosymmetric dimers, in which two copper(I) ions are coordinated by two Thiaz1 molecules through thiadiazole N atoms and allylic C=C bond. Energy framework computational analysis for structure 1 has been performed.  

Hydrothermal Synthesis and Structure Characterization of a Bi-Capped Keggin Heteropoly Molybdovanadated Derivative

2014 ◽  
Vol 1004-1005 ◽  
pp. 542-545
Author(s):  
Ya Bing Liu ◽  
Li Guang Xiao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Building Blocks ◽  
Crystal Structure Analysis ◽  
Structure Characterization ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Supramolecular Networks

A new bi-capped Keggin heteropoly molybdovanadated derivative, [Co (en)3]2[SiMo8V6O42]∙6H2O (1) (en = ethylendiamine) has been hydrothermally synthesized and structurally characterized by the elemental analysis, IR, XPS and single crystal X-ray diffraction. The crystal structure analysis reveals that compound 1 consists of [Co (en)3]2+transition metal coordination fragment and the [SiMo8V6O42]4-building blocks, which are linked together via hydrogen-bonding interactions to form a new 3-D supramolecular networks.

scholarly journals Some Novel Cobalt Diphenylphosphine Complexes: Synthesis, Characterization, and Behavior in the Polymerization of 1,3-Butadiene

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4067
Author(s):  
Giovanni Ricci ◽  
Giuseppe Leone ◽  
Giorgia Zanchin ◽  
Benedetta Palucci ◽  
Alessandra Forni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
And Behavior

Some novel cobalt diphenylphosphine complexes were synthesized by reacting cobalt(II) chloride with (2-methoxyethyl)diphenylphosphine, (2-methoxyphenyl)diphenylphosphine, and 2-(1,1-dimethylpropyl)-6-(diphenylphosphino)pyridine. Single crystals suitable for X-ray diffraction studies were obtained for the first two complexes, and their crystal structure was determined. The novel compounds were then used in association with methylaluminoxane (MAO) for the polymerization of 1,3-butadiene, and their behavior was compared with that exhibited in the polymerization of the same monomer by the systems CoCl2(PnPrPh2)2/MAO and CoCl2(PPh3)2/MAO. Some significant differences were observed depending on the MAO/Co ratio used, and a plausible interpretation for such a different behavior is proposed.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Structure Characterization of Sintered CaO-Al2O3-SiO2 Glass-Ceramic Reinforced with Spodumene

2013 ◽  
Vol 834-836 ◽  
pp. 309-314
Author(s):  
Zi Fan Xiao ◽  
Jin Shu Cheng ◽  
Jun Xie
Keyword(s):  
Glass Ceramic ◽  
Energy Dispersive Spectrometry ◽  
Crystal Size ◽  
Bending Strength ◽  
Glass Ceramics ◽  
Structure Characterization ◽  
X Ray Diffraction ◽  
Crystalline Phases ◽  
X Ray

A glass-ceramic belonging to the CaO-Al2O3-SiO2(CAS) system with different composition of spodumene and doping the Li2O with amount between 0~2.5 % (mass fraction) were prepared by onestage heat treatment, under sintering and crystallization temperature at 1120 °C for two hours. In this paper, differential thermal analysis, X-ray diffraction, scanning electron microscopy, energy dispersive spectrometry and bending strength test were employed to investigate the microstructure and properties of all samples. β-wollastonite crystals were identified as the major crystalline phases, and increasing Li2O was found to be benefit for the crystallization and tiny crystalline phases remelting, resulting in the content of major crystalline phases increased first and then decreased with increasing the expense of spodumene. Meanwhile, the crystal size can be positively related with the content of Li2O. The preferable admixed dosage of spodumene can be obtained, besides the strength of glass-ceramics can be more than 90 MPa.

A first Mn member in the struvite morphotropic series, CsMn(H2O)6(PO4): hydrothermal synthesis, crystal structure and interconnections within the family of related phosphates

2018 ◽  
Vol 74 (8) ◽  
pp. 936-943
Author(s):  
Galina V. Kiriukhina ◽  
Olga V. Yakubovich ◽  
Ekaterina M. Kochetkova ◽  
Olga V. Dimitrova ◽  
Anatoliy S. Volkov
Keyword(s):  
Crystal Structure ◽  
Ionic Radius ◽  
The Novel ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Cell Parameters ◽  
Structural Relationships ◽  
The Family

Caesium manganese hexahydrate phosphate, CsMn(H2O)6(PO4), was synthesized under hydrothermal conditions. Its crystal structure was determined from single-crystal X-ray diffraction data. The novel phase crystallizes in the hexagonal space group P63 mc and represents the first manganese member in the struvite morphotropic series, AM(H2O)6(TO4). Its crystal structure is built from Mn(H2O)6 octahedra and PO4 tetrahedra linked into a framework via hydrogen bonding. The large Cs atoms are encapsulated in the framework cuboctahedral cavities. It is shown that the size of the A + ionic radius within the morphotropic series AM(H2O)6(XO4) results is certain types of crystal structures and affects the values of the unit-cell parameters. Structural relationships with Na(H2O)Mg(H2O)6(PO4) and the mineral hazenite, KNa(H2O)2Mg2(H2O)12(PO4)2, are discussed.

scholarly journals Serendipitous formation and characterization of K2[Pd(NO3)4]·2HNO3

2019 ◽  
Vol 74 (4) ◽  
pp. 381-387
Author(s):  
Michael Zoller ◽  
Jörn Bruns ◽  
Gunter Heymann ◽  
Klaus Wurst ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
Solvothermal Process ◽  
X Ray Diffraction ◽  
Glass Ampoule ◽  
Space Group ◽  
X Ray ◽  
Complex Anions

AbstractA potassium tetranitratopalladate(II) with the composition K2[Pd(NO3)4] · 2HNO3 was synthesized by a simple solvothermal process in a glass ampoule. The new compound crystallizes in the monoclinic space group P21/c (no. 14) with the lattice parameters a = 1017.15(4), b = 892.94(3), c = 880.55(3) Å, and β = 98.13(1)° (Z = 2). The crystal structure of K2[Pd(NO3)4] · 2HNO3 reveals isolated complex [Pd(NO3)4]2− anions, which are surrounded by eight potassium cations and four HNO3 molecules. The complex anions and the cations are associated in layers which are separated by HNO3 molecules. K2[Pd(NO3)4] · 2HNO3 can thus be regarded as a HNO3 intercalation variant of β-K2[Pd(NO3)4]. The characterization is based on single-crystal X-ray and powder X-ray diffraction.

Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane

2020 ◽  
Vol 76 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Zhiyong Sun ◽  
Yajun Ma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C5H8N8) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m ) of BATZM was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 211.19 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m , HT – H 298.15K and ST – S 298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s−1) and detonation pressure (25.72 ± 0.03 GPa) than TNT.

Synthesis and Characterization of Y2O3 Nanoflowers

2012 ◽  
Vol 465 ◽  
pp. 76-79 ◽  
Author(s):  
Shuang Zhan ◽  
Xia Li
Keyword(s):  
Fourier Transform ◽  
Phase Composition ◽  
Electron Microscope ◽  
Synthesis And Characterization ◽  
The Novel ◽  
X Ray Diffraction ◽  
Facile Hydrothermal Method ◽  
X Ray ◽  
Scanning Electron

The novel Y2O3 nanoflowers were synthesized through a facile hydrothermal method without using any catalyst or template. The phase composition and the microstructure of as-prepared products were characterized by field emission scanning electron microscope (FE-SEM), X-ray diffraction (XRD) as well as Fourier transform infrared spectrum. The formation mechanism for the Y2O3 flowers has been proposed.

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