Li4E8 (E = P, As, Sb, Bi) clusters: The quest for realgar-type [E8]4- zintl anions

Anton S. Nizovtsev, Alexander S. Ivanov, Alexander I. Boldyrev, Sergey N. Konchenko

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


A systematic computational study focused on searching for the global minima and low-lying isomers of the Li4E8 (E = P, As, Sb, Bi) series of clusters is reported. The global-minimum structures of Li4P8, Li4As8, and Li4Sb8 as well as one of the lowest-lying Li4Bi8 isomers were found to contain a realgar-type [E8]4- unit, which is a rare Zintl anion. Increased stability of this skeleton allows its presence to be expected in more complex chemical compounds containing group 15 elements with appropriate stoichiometry. The most probable structures of [E8]4- (E = P, As, Sb, Bi) Zintl anions were predicted by first-principles calculations.

Original languageEnglish
Pages (from-to)5801-5807
Number of pages7
JournalEuropean Journal of Inorganic Chemistry
Issue number35
Publication statusPublished - 1 Dec 2015


  • Ab initio calculations
  • Cluster compounds
  • Pnicogens
  • Zintl anions

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