Locating Structure Directing Agent and Al in CHA : Combined Study of Structure Determination of X‐Ray Powder Diffraction and Classical Lattice Energy Calculation

2021 ◽  
Author(s):  
Shuai Chang ◽  
Soon Hee Park ◽  
Sung June Cho
Keyword(s):  
Powder Diffraction ◽  
Structure Determination ◽  
Lattice Energy ◽  
Energy Calculation ◽  
Classical Lattice ◽  
Structure Directing Agent ◽  
X Ray

A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes

2018 ◽  
Vol 20 (5) ◽  
pp. 3630-3636 ◽  
Author(s):  
C. Cappuccino ◽  
P. P. Mazzeo ◽  
T. Salzillo ◽  
E. Venuti ◽  
A. Giunchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Molecular Conformation ◽  
Rapid Identification ◽  
Crystal Structure Determination ◽  
X Ray

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes.

High‐Resolution X‐Ray Powder Diffraction Structure Determination of C60F48

2006 ◽  
Vol 14 (2-3) ◽  
pp. 279-285 ◽  
Author(s):  
R. J. Papoular ◽  
H. Allouchi ◽  
A. V. Dzyabchenko ◽  
V. A. Davydov ◽  
A. V. Rakhmanina ◽  
...  
Keyword(s):  
High Resolution ◽  
Powder Diffraction ◽  
Structure Determination ◽  
X Ray ◽  
Diffraction Structure

SiBr4 – prediction and determination of crystal structures

2009 ◽  
Vol 65 (3) ◽  
pp. 342-349 ◽  
Author(s):  
Alexandra K. Wolf ◽  
Jürgen Glinnemann ◽  
Martin U. Schmidt ◽  
Jianwei Tong ◽  
Robert E. Dinnebier ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Global Minimum ◽  
Lattice Energy ◽  
Field Methods ◽  
X Ray ◽  
Β Phase ◽  
Α Phase ◽  
Synchrotron Powder Diffraction

For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol−1 above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature β phase crystallizes in P21/c, the high-temperature α phase in Pa\overline{3}. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.

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