Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Comment
. 2021 Oct 5;12(40):13588-13592.
doi: 10.1039/d1sc02152d. eCollection 2021 Oct 20.

Comment on "Uncommon structural and bonding properties in Ag16B4O10" by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, Chem. Sci., 2020, 11, 962

A Lobato  1 , Miguel A Salvadó  1 , J Manuel Recio  1
Affiliations
Comment

Comment on "Uncommon structural and bonding properties in Ag16B4O10" by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, Chem. Sci., 2020, 11, 962

A Lobato et al. Chem Sci. .

Abstract

A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag16□4 structure, and the Ag16B4O10 title compound of the Chem. Sci., 2020, 11, 962 edge article leads to a further understanding of the sub-valent characteristics of silver in the silver borate compound. By visualizing the process in three consecutive steps, (fcc)eq-Ag → (fcc)ex-Ag → Ag16□4 → Ag16B4O10, the electron reduction of Ag atoms can be traced to be due to (i) the expansion (ex) of the host metallic array from its equilibrium (eq) geometry and (ii) the vacancy creation and subsequent insertion of guest borate clusters. Our ELF analysis also allows us to identify to what extent metallic features remain in the title compound, providing an alternative explanation of why Ag16B4O10 is not a conductor whereas pure silver is.

PubMed Disclaimer

Conflict of interest statement

There are no conflicts to declare.

Figures

Fig. 1
Fig. 1. (left) Valence ELF attractors in the fcc pure silver metal structure. Black and yellow balls stand for d- and s-type attractors. Grey balls represent silver atoms. (right) 2D-ELF heat-map plot along the (110) plane highlighting the d-shell structure of the silver atoms and the tetrahedral ELF maxima.
Fig. 2
Fig. 2. ELF attractors in the defective Ag16□4 structure (left) and in the Ag16B4O10 title compound (right). Colors of small balls denote non-equivalent attractors. Grey, green, and red balls stand for silver, boron, and oxygen atoms, respectively.
Fig. 3
Fig. 3. View along the c-axis of 1D-circuits represented by black lines connecting ELF valence attractors (cyan and black small balls) in Ag16B4O10. Grey, green, and red balls stand for silver, boron, and oxygen atoms, respectively.
See this image and copyright information in PMC

Comment in

Comment on

References

    1. Parkin G. J. Chem. Educ. 2006;83:791. doi: 10.1021/ed083p791. - DOI
    2. Brothers P. J., in Encyclopedia of Inorganic Chemistry, Wiley Online Library; (2006)
    3. Jansen M. Wedig U. Angew. Chem., Int. Ed. 2008;47:10026–10029. doi: 10.1021/ed083p791. - DOI - PubMed
    1. Kovalevskiy A. Yin C. Nuss J. Wedig U. Jansen M. Chem. Sci. 2020;11:962–969. doi: 10.1039/C9SC05185F. - DOI - PMC - PubMed
    1. Bailey G. H. Fowler G. J. J. Chem. Soc. Trans. 1887;51:416–419. doi: 10.1039/CT8875100416. - DOI
    1. Blues E. T. Bryce-Smith D. Discuss. Faraday Soc. 1969;47:190–198. doi: 10.1039/DF9694700190. - DOI
    1. Blues E. T. Bryce-Smith D. Shaoul R. Hirsch H. Simons M. J. J. Chem. Soc., Perkin Trans. 2. 1993;2:1631–1642. doi: 10.1039/P29930001631. - DOI