Issue 44, 2021

Crystal structure of silver pentazolates AgN5 and AgN6

Abstract

Silver pentazolate, a high energy density compound containing the cyclo-N5 anion, has recently been synthesized under ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this work, silver–nitrogen crystalline compounds under ambient conditions and at high pressures, up to 100 GPa, are predicted and characterized by performing first-principles evolutionary crystal structure searching with variable stoichiometry. It is found that newly discovered AgN5 and AgN6 are the only thermodynamically stable silver–nitrogen compounds at pressures between 42 and 80 GPa. In contrast to AgN5, the pentazolate AgN6 compound contains N2 diatomic molecules in addition to cyclo-N5. These AgN5 and AgN6 crystals are metastable under ambient conditions with positive formation enthalpies of 54.95 kJ mol−1 and 46.24 kJ mol−1, respectively. The underlying cause of the stability of cyclo-N5 silver pentazolates is the enhanced aromaticity enabled by the charge transfer from silver atoms to nitrogen rings. To aid in the experimental identification of these materials, calculated Raman spectra are reported at ambient pressure: the frequencies of N5 vibrational modes of AgN5 are in good agreement with those measured in the experiment.

Graphical abstract: Crystal structure of silver pentazolates AgN5 and AgN6

Supplementary files

Article information

Article type
Paper
Submitted
13 Jul 2021
Accepted
15 Oct 2021
First published
15 Oct 2021

Dalton Trans., 2021,50, 16364-16370

Crystal structure of silver pentazolates AgN5 and AgN6

A. S. Williams, K. Nguyen Cong, J. M. Gonzalez and I. I. Oleynik, Dalton Trans., 2021, 50, 16364 DOI: 10.1039/D1DT02319E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements