Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions

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Title:Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions
Creators:
Votinský, Jiří
Beneš, Ludvík
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 56, 12, pp. 2859-2868

Abstract

A computational procedure has been suggested enabling estimates of the flexibility of individual layered materials from their crystallographical structure. The data about flexibility of layers have been obtained by calculation for compounds of the type Q<sub>2</sub>Y<sub>3</sub> (Q = Sb<sup>III</sup>, Bi<sup>III</sup>; Y = Se<sup>-II</sup>, Te<sup>-II</sup>; space group of symmetry <i>R</i>3<i>m</i>), MPS<sub>3</sub> (M = Mn<sup>II</sup>, Fe<sup>II</sup>, Co<sup>II</sup>, Ni<sup>II</sup>, Cd<sup>II</sup>,<i>C</i>2/<i>m</i>), TX<sub>2</sub> (T = Nb<sup>IV</sup>, Ta<sup>IV</sup>, Mo<sup>V</sup>; X = S<sup>-II</sup>, Se<sup>-II</sup>; <i>P</i>6<sub>3</sub>/<i>mmc</i>), FeOCl (<i>Pmnm</i>), Zr(HPO<sub>4</sub>)<sub>2</sub> (<i>P</i>2<sub>1</sub>/<i>n</i>) and ROPO<sub>4</sub> (R = V<sup>V</sup>, Nb<sup>V</sup>, Mo; <i>P</i>4/<i>n</i>). The flexibility of the layers of these compounds increases in the order: Q<sub>2</sub>Y<sub>3</sub> << MPS<sub>3</sub> < TX<sub>2</sub> < FeOCl = Zr(HPO<sub>4</sub>)<sub>2</sub> < ROPO<sub>4</sub>. The same trend is observed for the ability of these compounds to form intercalates. In most of the structures given a distinct anisotropy of flexibility has been found by the calculation.

Title:Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions
Creators:
Votinský, Jiří
Beneš, Ludvík
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:56
Number:12
Page Range:pp. 2859-2868
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19912859UNSPECIFIED
ID Code:5191
Item Type:Article
Deposited On:22 Feb 2010 11:32
Last Modified:22 Feb 2010 10:32

Citation

Votinský, Jiří; Beneš, Ludvík (1991) Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions. Collection of Czechoslovak Chemical Communications, 56 (12). pp. 2859-2868. ISSN 0010-0765

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