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

Yu V Ivanov¹, E L Belokoneva

¹Russian State Library, 3/5 Vozdvizhenka Street, Moscow 119019, Russia. temples@yandex.ru

Acta Crystallographica. Section B, Structural Science

|January 20, 2007

Summary

This summary is machine-generated.

Electron density analysis of datolite reveals distinct Ca-O interactions as closed-shell and Si-O/B-O bonds as covalent. This study enhances understanding of chemical bonding in layer silicates.

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Area of Science:

Crystallography
Mineralogy
Materials Science

Background:

Datolite (Ca[BOH(SiO4)]) is a layer silicate mineral.
Understanding chemical bonding is crucial for material properties.

Purpose of the Study:

To quantitatively characterize the bonded interactions in datolite.
To analyze the electron density distribution and its topological properties.

Main Methods:

High-precision single-crystal X-ray diffraction data (Mo Kalpha, 293 K).
Hansen-Coppens multipole model.
Bader's topological analysis of electron density.

Main Results:

Electron density maps and Laplacian were generated.
Critical points of electron density were identified.
Closed-shell interactions between Ca-O and covalent interactions in Si-O/B-O bonds were observed.

Conclusions:

The study provides a quantitative characterization of bonding in datolite.
Analysis of electrostatic potential topology is relevant for understanding structure-forming factors.