A study of the crystal structure of B-Ta2O5 by vibrational spectroscopy and X-ray diffraction

1982 ◽  
Vol 1 (5) ◽  
pp. 219-222 ◽  
Author(s):  
U. Balachandran ◽  
N. G. Eror
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
X Ray Diffraction ◽  
X Ray

Synthesis and Characterization of a New Copper(II) Complex with Nadolol, an Aminoalcoholic Beta-blocker. Crystal Structure of Na[Cu(nadololate)(CO3)] · H2O

2008 ◽  
Vol 63 (5) ◽  
pp. 543-547 ◽  
Author(s):  
Inés Viera ◽  
Laura Domínguez ◽  
Javier Ellena ◽  
María H. Torre
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
Copper Complex ◽  
Beta Blocker ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
Spectroscopy Analysis ◽  
X Ray

This work reports the synthesis and characterization of a new copper complex with nadolol, a betablocker aminoalcohol. The stoichiometry found was Na[Cu(nadololate)(CO3)] · H2O. Electronic and vibrational spectroscopy analysis was performed, and the crystal structure of Na[Cu(nadololate)-(CO3)] · H2O was determined by X-ray diffraction.

The crystal structure of visible light absorbing piezoelectric semiconductor SrNb2V2O11 revisited: high-resolution X-ray diffraction, vibrational spectroscopy and computational study

2019 ◽  
Vol 7 (18) ◽  
pp. 5497-5505
Author(s):  
Ievgen V. Odynets ◽  
Sergiy Khainakov ◽  
Santiago Garcia-Granda ◽  
Roman Gumeniuk ◽  
Matthias Zschornak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Visible Light ◽  
Crystal Lattice ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
X Ray Diffraction ◽  
Piezoelectric Semiconductor ◽  
X Ray

The crystal lattice of piezoelectric semiconductor Sr2Nb2V2O11 adopts Cc ordering due to Γ2− mode distortion.

Structure refinement, hydrogen-bond system and vibrational spectroscopy of hohmannite, Fe3+2[O(SO4)2]·8H2O

2015 ◽  
Vol 79 (1) ◽  
pp. 11-24 ◽  
Author(s):  
G. Ventruti ◽  
G. Della Ventura ◽  
R. Orlando ◽  
F. Scordari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Vibrational Spectroscopy ◽  
Structural Model ◽  
Structure Refinement ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bond System ◽  
Bond System ◽  
First Time

AbstractThe crystal structure of hohmannite, Fe3+2[O(SO4)2]·8H2O, was studied by means of single-crystal X-ray diffraction (XRD) and vibrational spectroscopy. The previous structural model was confirmed, though new diffraction data allowed the hydrogen-bond system to be described in greater and more accurate detail.Ab initiocalculations were performed in order to determine accurate H positions and to support the experimental model obtained from XRD data. Infrared and Raman spectra are presented for the first time for this compound and comments are made on the basis of the crystal structure and the known literature for sulfate minerals.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

scholarly journals High-pressure synthesis and crystal structure of the mixed-cation borate Ga4In4B15O33(OH)3

2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Mixed Cation ◽  
High Pressure High Temperature ◽  
Pressure Synthesis

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.

Crystal structure determination of the conformation of two bicyclo[3.3.1]nonan-ones

1985 ◽  
Vol 63 (6) ◽  
pp. 1166-1169 ◽  
Author(s):  
John F. Richardson ◽  
Ted S. Sorensen
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Final Agreement

The molecular structures of exo-7-methylbicyclo[3.3.1]nonan-3-one, 3, and the endo-7-methyl isomer, 4, have been determined using X-ray-diffraction techniques. Compound 3 crystallizes in the space group [Formula: see text] with a = 15.115(1), c = 7.677(2) Å, and Z = 8 while 4 crystallizes in the space group P21 with a = 6.446(1), b = 7.831(1), c = 8.414(2) Å, β = 94.42(2)°, and Z = 2. The structures were solved by direct methods and refined to final agreement factors of R = 0.041 and R = 0.034 for 3 and 4 respectively. Compound 3 exists in a chair–chair conformation and there is no significant flattening of the chair rings. However, in 4, the non-ketone ring is forced into a boat conformation. These results are significant in interpreting what conformations may be present in the related sp2-hybridized carbocations.

scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

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