Formation of twelve-fold iodine coordination at high pressure

Yan Liu, Rui Wang, Zhigang Wang, Da Li () and Tian Cui ()
Additional contact information
Yan Liu: Jilin University
Rui Wang: Jilin University
Zhigang Wang: Jilin University
Da Li: Jilin University
Tian Cui: Jilin University

Nature Communications, 2022, vol. 13, issue 1, 1-7

Abstract: Abstract Halogen compounds have been studied widely due to their unique hypercoordinated and hypervalent features. Generally, in halogen compounds, the maximal coordination number of halogens is smaller than eight. Here, based on the particle swarm optimization method and first-principles calculations, we report an exotically icosahedral cage-like hypercoordinated IN6 compound composed of N6 rings and an unusual iodine−nitrogen covalent bond network. To the best of our knowledge, this is the first halogen compound showing twelve-fold coordination of halogen. High pressure and the presence of N6 rings reduce the energy level of the 5d orbitals of iodine, making them part of the valence orbital. Highly symmetrical covalent bonding networks contribute to the formation of twelve-fold iodine hypercoordination. Moreover, our theoretical analysis suggests that a halogen element with a lower atomic number has a weaker propensity for valence expansion in halogen nitrides.

Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-022-28083-4 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28083-4

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-022-28083-4

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().