The crystal structure of Na(NH4)Mo3O10·H2O

2017 ◽  
Vol 32 (2) ◽  
pp. 140-147 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Jeremy A. Olson
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Rietveld Refinement ◽  
Software Package ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Parallel Tempering ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction

The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.

scholarly journals The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file

2016 ◽  
Vol 31 (3) ◽  
pp. 205-210 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Martin Vickers
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Software Package ◽  
Density Functional ◽  
Parallel Tempering ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory

The crystal structure of trandolapril has been solved by parallel tempering using the FOX software package with laboratory powder diffraction data submitted to and published in the Powder Diffraction File. Rietveld refinement was performed with the software package GSAS yielding orthorhombic lattice parameters of a = 19.7685(4), b = 15.0697(4), and c = 7.6704(2) Å (C24H34N2O5, Z = 4, space group P212121). The Rietveld refinement results were compared with density functional theory (DFT) calculations performed with CRYSTAL14. While the structures are similar, discrepancies are observed in the configuration of the octahydroindole ring between the Rietveld and DFT structures, suggesting the refined and calculated molecules are diastereomers.

The crystal structure of MoO2(O2)H2O

2018 ◽  
Vol 33 (1) ◽  
pp. 49-54 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Lidia Matei
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Software Package ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction ◽  
Monoclinic Lattice ◽  
Strong Agreement

The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and refined with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 12.0417(4) Å, b = 3.87003(14) Å, c = 7.38390(24) Å, and β = 78.0843(11)° (Z = 4, space group P21/n). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and show strong agreement with the DFT optimized structure.

The crystal structure of MoO2(O2)(H2O)·H2O

2019 ◽  
Vol 34 (1) ◽  
pp. 44-49 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Lidia Matei
Keyword(s):  
Crystal Structure ◽  
Software Package ◽  
Density Functional ◽  
Parallel Tempering ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction ◽  
Monoclinic Lattice ◽  
Coordinated Water ◽  
True Structure

The crystal structure of MoO2(O2)(H2O)·H2O has been solved using parallel tempering with the FOX software package and refined using synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 17.3355(5) Å, b = 3.83342(10) Å, c = 6.55760(18) Å, and β = 91.2114(27)° (Z = 4, space group I2/m). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and shows comparable agreement with two DFT optimized structures of similar energy, which differ by the location of the molybdate coordinated water molecule. The true structure is likely a disordered combination of the two DFT optimized structures.

Rietveld refinement using synchrotron powder diffraction data for curcumin, C21H20O6, and comparison with density functional theory

2014 ◽  
Vol 30 (1) ◽  
pp. 67-75 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Subrahmanyam V. Garimella ◽  
John S. Tse
Keyword(s):  
Density Functional Theory ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Software Package ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction ◽  
Monoclinic Lattice

Synchrotron powder diffraction data from beamline 08B1-1 at the Canadian Light Source have been used to examine the structure of curcumin, a prime component of the Asian spice turmeric. Rigid body refinement, with the application of restraints on distances and angles, was performed with the Rietveld software package GSAS yielding monoclinic lattice parameters ofa= 12.6967(1) Å,b= 7.198 52(3) Å,c= 19.9533(2) Å, andβ= 95.1241(6)° (C21H20O6,Z= 4, and space groupP2/n). The refinement was compared with a recent single-crystal structure andab initioresults obtained with density functional theory calculations.

Crystal structure of donepezil hydrochloride form III, C24H29NO3⋅HCl

2021 ◽  
pp. 1-8
Author(s):  
Joel W. Reid ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Chloride Anion ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Monoclinic Lattice ◽  
Donepezil Hydrochloride

The crystal structure of donepezil hydrochloride, form III, has been solved with FOX using laboratory powder diffraction data previously submitted to and published in the Powder Diffraction File. Rietveld refinement with GSAS yielded monoclinic lattice parameters of a = 14.3662(9) Å, b = 11.8384(6) Å, c = 13.5572(7) Å, and β = 107.7560(26)° (C24H30ClNO3, Z = 4, space group P21/c). The Rietveld-refined structure was compared to a density functional theory (DFT)-optimized structure, and the structures exhibit excellent agreement. Layers of donepezil molecules parallel to the (101) planes are maintained by columns of chloride anions along the b-axis, where each chloride anion hydrogen bonds to three donepezil molecules each.

scholarly journals Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 464 ◽  
Author(s):  
Hebboul ◽  
Galez ◽  
Benbertal ◽  
Beauquis ◽  
Mugnier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Infrared Absorption Spectrum ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

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