Published in

American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 21(107), p. 4912-4921, 2003

DOI: 10.1021/jp022374f

Links

Tools

Export citation

Search in Google Scholar

Ions in Crystals:  The Topology of the Electron Density in Ionic Materials. 4. The Danburite (CaB2Si2O8) Case and the Occurrence of Oxide−Oxide Bond Paths in Crystals

Journal article published in 2003 by Victor Luaña, Aurora Costales ORCID, Paula Mori-Sánchez, A. Martín Pendás
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We have obtained the electron density of danburite by means of ab initio Perturbed Ion (aiPI) quantum mechanical calculations and fully characterized its topological features, as required for the analysis of crystal bonding in the light of Bader's atoms in molecules (AIM) theory. Our theoretical results are compared with the experimental determination by Downs and Swope (J. Phys. Chem. 1992, 96, 4834). Each B and Si ion is bound to its four nearest oxide ions in a deformed tetrahedral disposition, whereas Ca is bonded to seven oxide ions. What makes this mineral most interesting is a rich collection of O−O long-distance bond paths. Their existence is examined in several crystalline oxides and gas phase molecules. The occurrence of bond paths is not simply due to the distance between atoms but rather is a consequence of the molecular and crystal geometry. It is shown that the electron density at the bond critical point decreases exponentially as the distance between atoms increases. This relationship groups together molecules and crystals, neutral oxygen and oxide ions, with bonds from 1.2 to 3.2 Å, both covalent and ionic.