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

Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data

2007 ◽  
Vol 63 (1) ◽  
pp. 49-55 ◽  
Author(s):  
Yu. V. Ivanov ◽  
E. L. Belokoneva
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Diffraction Data ◽  
Electron Density Distribution ◽  
Topological Analysis ◽  
Physical Property ◽  
Closed Shell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Covalent Component

The electron density distribution in the layer silicate datolite, Ca[BOH(SiO4)], was analyzed using high-precision single-crystal X-ray diffraction data (Mo Kα, T = 293 K). The Hansen–Coppens multipole model and Bader's topological analysis of the electron density provides a basis for the quantitative characterization of the bonded interaction of datolite. The results are presented both in the form of maps of the electron density distribution and its Laplacian, and in a compact way in terms of the critical points of the electron density. The relative electronegativities are also discussed. It was shown that closed-shell type interactions exist between Ca and O atoms, whereas Si—O and B—O bonds exhibit an intermediate nature with a strong covalent component. An analysis of the topology of the electrostatic potential demonstrates the relevance of considering this physical property to obtain a complete picture of structure-forming factors.

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