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Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions

Vitalii Yur'evich Kotov 1, 2
Vitalii Yur'evich Kotov
, 
Petr Alekseevich Buikin 1, 2, 3, 4
Petr Alekseevich Buikin
, 
Andrei Borisovich Ilyukhin 2
Andrei Borisovich Ilyukhin
, 
Alexander Aleksandrovich Korlyukov 4
Alexander Aleksandrovich Korlyukov
, 
Ivan Vyacheslavovich Ananyev 1, 4
Ivan Vyacheslavovich Ananyev
, 
Andrey Vyacheslavovich Gavrikov 2
Andrey Vyacheslavovich Gavrikov
, 
10.1016/j.mencom.2021.03.007
Published 2021-03-03
Communication , Volume 31, Issue 2, 166-169
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Kotov V. Y. et al. Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 166-169.
GOST all authors (up to 50) Copy
Kotov V. Y., Buikin P. A., Ilyukhin A. B., Korlyukov A. A., Ananyev I. V., Gavrikov A. V., Medvedev M. G. Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 166-169.
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TY - JOUR
DO - 10.1016/j.mencom.2021.03.007
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.007
TI - Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions
T2 - Mendeleev Communications
AU - Kotov, Vitalii Yur'evich
AU - Buikin, Petr Alekseevich
AU - Ilyukhin, Andrei Borisovich
AU - Korlyukov, Alexander Aleksandrovich
AU - Ananyev, Ivan Vyacheslavovich
AU - Gavrikov, Andrey Vyacheslavovich
AU - Medvedev, Michael G
PY - 2021
DA - 2021/03/03
PB - Mendeleev Communications
SP - 166-169
IS - 2
VL - 31
ER -
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@article{2021_Kotov,
author = {Vitalii Yur'evich Kotov and Petr Alekseevich Buikin and Andrei Borisovich Ilyukhin and Alexander Aleksandrovich Korlyukov and Ivan Vyacheslavovich Ananyev and Andrey Vyacheslavovich Gavrikov and Michael G Medvedev},
title = {Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.007},
number = {2},
pages = {166--169},
doi = {10.1016/j.mencom.2021.03.007}
}
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Kotov, Vitalii Yur'evich, et al. “Hybrid iodobismuthates code: adapting the geometry of Bi polyhedra to weak interactions.” Mendeleev Communications, vol. 31, no. 2, Mar. 2021, pp. 166-169. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.007.

Keywords

bismuth–iodine polyhedron
bond energy
bond length
Cambridge structural database
density functional theory
intermolecular interactions
iodobismuthates
net energy conservation

Abstract

The crystal structure of the new iodobismuthate (PyPy)2(PyPyH)2Bi6I26 was found to consist of unusual hexanuclear [Bi6I26]6− anions containing the linear I42− unit, and the experimental Bi–I bond lengths in this anion were used to obtain the relationship between bond length and bond energy. A statistical analysis of 229 crystal structures of iodobismuthates, based on the quantum chemically estimated strength of Bi–I bonds, revealed that the total energy of the Bi3+ polyhedron remains virtually constant at 64 ± 2kcalmol−1, regardless of its geometry within this family of materials. Thus, the polyhedron geometry flexibly adapts to the relatively weak interactions between iodobismuthate anions and embedded cations.

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