Simulation of the infrared absorption bands of the amorphous alloy Sb0.20 Ge0.20 Se0.60 from the generated models by X-ray diffraction data

1998 ◽  
Author(s):  
I. Quiroga ◽  
C. Corredor ◽  
J. Galdon ◽  
J. Vazquez ◽  
P. Villares ◽  
...  
Keyword(s):  
Amorphous Alloy ◽  
Infrared Absorption ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
X Ray ◽  
Infrared Absorption Bands

Synthesis and Characterization of ALaFeNi0.5W0.5O6 (A= Sr or Ca), a New Structure Distorted Double Perovskite

2013 ◽  
Vol 717 ◽  
pp. 133-138
Author(s):  
A. Awad Allah ◽  
M. Elhadi ◽  
O.A. Yassien
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Double Perovskite ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
X Ray ◽  
Perovskite Materials ◽  
Ftir Spectrometer

The crystal structure of both samples has been solved by powder X-ray diffraction, data in the tetragonal space group I4/m (a= b= 5.55182 Å, c =7.86955 A0) for SrLaFeNi0.5W0.5O6sample and (a=b= 5.49129Å, c= 7.82233Å) for CaLaFeNi0.5W0.5O6 sample, and shows an almost perfect ordering between Ni2+ and W5+ cations at the B-site of the perovskite structure. The FTIR spectrometer used of the powders showed that the spectra of both are very similar, showing two strong and well-defined absorption bands, typical of perovskite materials.

Phurcalite from Dartmoor, Southwest England, and its identity with ‘nisaite’ from Portugal

1989 ◽  
Vol 53 (373) ◽  
pp. 583-589 ◽  
Author(s):  
R. S. W. Braithwaite ◽  
W. H. Paar ◽  
J. E. Chisholm
Keyword(s):  
Infrared Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Absorption ◽  
Thermal Analyses ◽  
Optical Methods ◽  
Optical Data ◽  
Absorption Bands ◽  
X Ray ◽  
Joint Surfaces ◽  
Infrared Absorption Bands

AbstractYellow blades on joint surfaces in granite from Merrivale quarry, Dartmoor, Devon, are shown to be of a slightly aresenatian variety of phurcalite by X-ray powder diffraction, infrared spectroscopy, electron microprobe and thermal analyses and optical methods. The results from these techniques are tabulated, including assignments for infrared absorption bands. Comparison of X-ray powder diffraction, infrared spectroscopic and optical data with those obtained from samples of ‘nisaite’, an incompletely described mineral from Nisa, Portugal, indicates that the latter is also phurcalite.

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.

Crystallization and preliminary x-ray diffraction data of the cryptomonad biliprotein phycocyanin-645 from a Chroomonas spec.

1984 ◽  
Vol 140 (2-3) ◽  
pp. 202-205 ◽  
Author(s):  
Walter Morisset ◽  
Werner Wehrmeyer ◽  
Tilman Schirmer ◽  
Wolfram Bode
Keyword(s):  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

Single-crystal investigation of Ce5AgxGe4−x (x = 0.1−1.08) with Sm5Ge4 type

2020 ◽  
Vol 75 (8) ◽  
pp. 765-768
Author(s):  
Bohdana Belan ◽  
Dorota Kowalska ◽  
Mariya Dzevenko ◽  
Mykola Manyako ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Binary Compound ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

AbstractThe crystal structure of the phase Ce5AgxGe4−x (x = 0.1−1.08) has been determined using single-crystal X-ray diffraction data for Ce5Ag0.1Ge3.9. This phase is isotypic with Sm5Ge4: space group Pnma (No. 62), Pearson code oP36, Z = 4, a = 7.9632(2), b = 15.2693(5), c = 8.0803(2) Å; R1 = 0.0261, wR2 = 0.0460, 1428 F2 values and 48 variables. The two crystallographic positions 8d and 4c show Ge/Ag mixing, leading to a slight increase in the lattice parameters as compared to those of the pure binary compound Ce5Ge4.

The modulated structure of Bi2Sr3−xCaxCu2O8: A commensurate model from single crystal X-ray diffraction data

1989 ◽  
Vol 161 (5-6) ◽  
pp. 598-606 ◽  
Author(s):  
G. Calestani ◽  
C. Rizzoli ◽  
M.G. Francesconi ◽  
G.D. Andreetti
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Modulated Structure ◽  
X Ray

scholarly journals Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH4)3HfF7 and (NH4)3Ti(O2)F5

2017 ◽  
Vol 73 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Anatoly A. Udovenko ◽  
Alexander A. Karabtsov ◽  
Natalia M. Laptash
Keyword(s):  
Single Crystal ◽  
Electron Density ◽  
Diffraction Data ◽  
Central Atom ◽  
X Ray Diffraction ◽  
Dynamic Nature ◽  
Orientational Disorder ◽  
High Quality ◽  
Structural Units ◽  
X Ray

A classical elpasolite-type structure is considered with respect to dynamically disordered ammonium fluoro-(oxofluoro-)metallates. Single-crystal X-ray diffraction data from high quality (NH4)3HfF7 and (NH4)3Ti(O2)F5 samples enabled the refinement of the ligand and cationic positions in the cubic Fm \bar 3 m (Z = 4) structure. Electron-density atomic profiles show that the ligand atoms are distributed in a mixed (split) position instead of 24e. One of the ammonium groups is disordered near 8c so that its central atom (N1) forms a tetrahedron with vertexes in 32f. However, a center of another group (N2) remains in the 4b site, whereas its H atoms (H2) occupy the 96k positions instead of 24e and, together with the H3 atom in the 32f position, they form eight spatial orientations of the ammonium group. It is a common feature of all ammonium fluoroelpasolites with orientational disorder of structural units of a dynamic nature.

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