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

Chem Sci

MALTA-Consolider Team, Departamento de Química Física y Analítica, Universidad de Oviedo E-33006 Oviedo Spain

Published: October 2021


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Article Abstract

A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag□ structure, and the AgBO title compound of the , 2020, , 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)-Ag → (fcc)-Ag → Ag□ → AgBO, 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 AgBO is not a conductor whereas pure silver is.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8528028PMC
http://dx.doi.org/10.1039/d1sc02152dDOI Listing

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