Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−

Authors

Chao Liu, Central South University
Nikolay V. Tkachenko, Utah State UniversityFollow
Ivan A. Popov, Los Alamos National Laboratory
Nikita Fedik, Utah State UniversityFollow
Xue Min, Changchun Institute of Applied Chemistry
Cong-Qiao Xu, Tsinghua University
Jun Li, Tsinghua University
John E. McGrady, Oxford UniversityFollow
Alexander I. Boldyrev, Utah State UniversityFollow
Zhong-Ming Sun, Nankai UniversityFollow

Document Type

Article

Journal/Book Title

Angewandte Chemie International Edition

Publication Date

6-17-2019

Publisher

Wiley‐VCH Verlag GmbH & Co. KGaA

Award Number

NSF, Division of Chemistry (CHE) 1664379

Funder

NSF, Division of Chemistry (CHE)

Volume

58

Issue

25

First Page

8367

Last Page

8371

Related Content

Boldyrev, A. I., & Tkachenko, N. (2021). Data from: Structure and Bonding in [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. Utah State University. https://doi.org/10.26078/J4CM-PA56

Abstract

We report the characterization of the compound [K([2.2.2]crypt)]₄[In₈Sb₁₃], which proves to contain a 1:1 mixture of [Sb@In₈Sb₁₂]³⁻ and [Sb@In₈Sb₁₂]⁵⁻. The tri‐anion displays perfect T_h symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In³⁺ centers in a cube. The gas‐phase potential energy surface of the penta‐anion has eight equivalent minima where the extra pair of electrons is localized on one In⁺ center, and these minima are linked by low‐lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure of the 5− cluster lies close to the gas‐phase transition state.

Recommended Citation

Liu, C., Tkachenko, N. V., Popov, I. A., Fedik, N., Min, X., Xu, C.-Q., et al. (2019). Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−. Angewandte Chemie International Edition, 58(25), 8367–8371. https://doi.org/10.1002/anie.201904109