Registration Number
2120U010911, Article
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Текст
Title
Regularities of changes and predictions of some properties For the compounds a2tec6 (a <unk> li, na, k, rb, cs; c <unk> f, cl, br, i) (AI translated)
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Переш Євген Юлійович
Сідей Василь Іванович
Зубака Оксана Василівна
Барчій Ігор Євгенович
Peresh Yevhen Yuliiovych
Sidei Vasyl Ivanovych
Zubaka Oksana Vasylivna
Barchii Ihor Yevhenovych
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01-01-2020
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Ужгородський національний університет
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https://dspace.uzhnu.edu.ua/jspui/handle/lib/35045
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Говерла
Description
Based on relevant literature data on inorganic and crystal chemistry, and using the experimental
results obtained in the laboratories of the Department of Inorganic Chemistry of the Uzhhorod
National University over the past few decades, a series of the perovskite-related ternary halides
A2TeC6 (A – Li, Na, K, Rb, Cs; C – F, Cl, Br, I) have been classified and analyzed.
It was established that certain important physical properties of these compounds, such as
melting point TM and band gap DE, demonstrate fairly strong dependencies (correlations) on their
average nuclear charges Zave; so the above properties are expected to be reasonably well predictable for
the yet non-synthesized and/or non-characterized compounds belonging to the same family of
chemicals. The main findings made from the analysis of the above dependencies are as follows.
(1) For iodide, bromide, chloride and fluoride compounds, the substitutions Li → Na → K →
Rb → Cs steadily result in an increase of the TM and DE values along with an increase of the average
nuclear charges Zave.
(2) The highest and lowest melting point values are predicted for the fluoride and iodide
compounds, respectively.
(3) Accompanied by a decrease of the Zave value, the substitutions I → Br → Cl → F in the
separately taken cesium, rubidium, potassium, sodium and lithium compounds A2TeC6, leads to a
regular increase of the melting point and band gap values.
(4) Based on the regularities found for the experimental data reported for the A2TeC6 ternary
halides, the TM and DE values have been predicted, for the first time, for a number of A2TeC6
compounds which have not yet been investigated.
The dependencies TM ~ Zave and DE ~ Zave observed for the A2TeC6 ternary halides have been
found to be nearly linear and, therefore, well suitable for predicting purposes.
Additionally, the TM ~ Zave and DE ~ Zave correlations and regularities found for the title
compounds A2TeC6 have between compared with those found earlier for the ternary halides A3B2C9
(where A – Li, Na, K, Rb, Cs; B – P, As, Sb, Bi; C – F, Cl, Br, I) which could also be regarded as the
perovskite derivatives similar to A2TeC6. The similarities and features observed for both these families
of compounds have been discussed.
Owing to its simplicity and straightforwardness, the approach used in this study can be
recommended for routine investigations of inorganic materials belonging to the same array of
chemically and structurally similar compounds.
Keywords: ternary halides; melting point; band gap; crystal structures.
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2026-06-13
