Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

2018 ◽  
Vol 51 (11) ◽  
pp. 3911-3922
Author(s):  
Kohji Tashiro ◽  
Katsuhiro Kusaka ◽  
Takaaki Hosoya ◽  
Takashi Ohhara ◽  
Makoto Hanesaka ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Density Distribution ◽  
Single Crystal ◽  
Electron Density ◽  
Structure Analysis ◽  
Diffraction Data ◽  
Electron Density Distribution ◽  
Neutron Diffraction Data ◽  
X Ray

On the Estimation of the Termination Effect in Fourier Synthesis in X-ray Structure Analysis

1998 ◽  
Vol 31 (6) ◽  
pp. 917-921 ◽  
Author(s):  
Yasuhiko Takahashi ◽  
Ken-ichi Ohshima ◽  
Kazuki Yamamoto ◽  
Ken Yukino ◽  
Fujio P. Okamura
Keyword(s):  
Density Distribution ◽  
Single Crystal ◽  
Electron Density ◽  
Structure Analysis ◽  
Short Wavelength ◽  
Electron Density Distribution ◽  
X Rays ◽  
Fourier Synthesis ◽  
X Ray

An accurate structure analysis of a spherical LaB6single crystal has been performed with the use of short-wavelength X-rays (WKα1) in order to estimate the termination effect in Fourier synthesis on the electron-density distribution (EDD). It is concluded that the effect on the EDD is negligible if data are taken up to \sin \theta /\lambda =2.0 Å−1, because the negative values disappear completely from the map. The values of displacement parameters of the constituent atoms in LaB6are also discussed.

Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data

1997 ◽  
Vol 101 (30) ◽  
pp. 5794-5799 ◽  
Author(s):  
Roland Boese ◽  
Norbert Niederprüm ◽  
Dieter Bläser ◽  
Andreas Maulitz ◽  
Mikhael Yu. Antipin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Single Crystal ◽  
Electron Density ◽  
Diffraction Data ◽  
Electron Density Distribution ◽  
Single Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray

Electron Density Distribution Obtained from X-Ray Powder Data by the Maximum Entropy Method

1991 ◽  
Vol 35 (A) ◽  
pp. 77-83 ◽  
Author(s):  
Makoto Sakata ◽  
Masaki Takata ◽  
Yoshiki Kubota ◽  
Tatsuya Uno ◽  
Shintaro Kuhazawa ◽  
...  
Keyword(s):  
Density Distribution ◽  
Maximum Entropy ◽  
Electron Density ◽  
Diffraction Data ◽  
Electron Density Distribution ◽  
Maximum Entropy Method ◽  
Entropy Method ◽  
Nuclear Density ◽  
X Ray ◽  
Distribution Maps

AbstractThe electron density distribution maps for CaF2 and TiO2 (rutile) were obtained from profile fitting of powder diffraction data by a Maximum Entropy Method (MEM) analysis. The resultant electron density maps show clearly the nature of the chemical bonding. In order to interpret the results, the nuclear density distribution was also obtained for rutile from powder neutron diffraction data. In the electron density map for rutile obtained by HEM analysis from the X-ray data, both apical and equatorial bonding can be seen. On the other hand, the nuclear density of rutile Is very simple and shows the thermal vibration of nuclei.

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