Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2 (XK)]2 [Bi2 Br10−x Ix ]
Vitalii Yu. Kotov
1, 2
,
Petr A. Buikin
1, 2, 3
,
Publication type: Journal Article
Publication date: 2021-09-21
scimago Q2
wos Q3
SJR: 0.493
CiteScore: 5.0
Impact factor: 2.5
ISSN: 11440546, 13699261
Materials Chemistry
General Chemistry
Catalysis
Abstract
The preparation of new hybrid halobismuthates [Py2(XK)]2[Bi2Br10], [Py2(XK)]2[Bi2I10], and the [Py2(XK)](I3)2 polyiodide ([Py2(XK)]2+ = 1,1′-(1,4-phenylenebis(methylene))bis(1-pyridinium)) is reported. The significant deviation of unit cell parameters from Vegard's law in a series of solid solutions [Py2(XK)]2[Bi2Br10−xIx] is shown. The specifics of halogen atom substitution was discussed based on the site occupancy study derived from powder X-ray diffraction data. The bridging atom positions were determined to be more attractive for iodine atoms than the terminal positions in the anionic framework. According to the electronic density of states (DOS) calculations, it is the bridging halogen atoms that are involved in the charge transfer and determine the optical properties of the compound.
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7
Total citations:
7
Citations from 2024:
3
(42%)
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Kotov V. Y. et al. Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx] // New Journal of Chemistry. 2021. Vol. 45. No. 39. pp. 18349-18357.
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Kotov V. Y., Buikin P. A., Ilyukhin A. B., Korlyukov A., Dorovatovskii P. Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx] // New Journal of Chemistry. 2021. Vol. 45. No. 39. pp. 18349-18357.
Cite this
RIS
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TY - JOUR
DO - 10.1039/d1nj02390j
UR - https://xlink.rsc.org/?DOI=D1NJ02390J
TI - Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]
T2 - New Journal of Chemistry
AU - Kotov, Vitalii Yu.
AU - Buikin, Petr A.
AU - Ilyukhin, Andrey B.
AU - Korlyukov, Alexander
AU - Dorovatovskii, Pavel
PY - 2021
DA - 2021/09/21
PB - Royal Society of Chemistry (RSC)
SP - 18349-18357
IS - 39
VL - 45
SN - 1144-0546
SN - 1369-9261
ER -
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@article{2021_Kotov,
author = {Vitalii Yu. Kotov and Petr A. Buikin and Andrey B. Ilyukhin and Alexander Korlyukov and Pavel Dorovatovskii},
title = {Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]},
journal = {New Journal of Chemistry},
year = {2021},
volume = {45},
publisher = {Royal Society of Chemistry (RSC)},
month = {sep},
url = {https://xlink.rsc.org/?DOI=D1NJ02390J},
number = {39},
pages = {18349--18357},
doi = {10.1039/d1nj02390j}
}
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MLA
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Kotov, Vitalii Yu., et al. “Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx].” New Journal of Chemistry, vol. 45, no. 39, Sep. 2021, pp. 18349-18357. https://xlink.rsc.org/?DOI=D1NJ02390J.