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Comparison of Orientations of OH-Bonds in Layer Silicates by Diffraction Methods and Electrostatic Calculations

Published online by Cambridge University Press:  02 April 2024

A. S. Bookin ,
V. A. Drits ,
I. V. Rozdestvenskaya ,
T. F. Semenova  and
S. I. Tsipursky
A. S. Bookin
Affiliation:
Geological Institute, Academy of Sciences, Pyzhevsky 7, Moscow, USSR 109017
V. A. Drits
Affiliation:
Geological Institute, Academy of Sciences, Pyzhevsky 7, Moscow, USSR 109017
I. V. Rozdestvenskaya
Affiliation:
Geological Department, Leningrad State University, Leningrad, USSR
T. F. Semenova
Affiliation:
Geological Department, Leningrad State University, Leningrad, USSR
S. I. Tsipursky
Affiliation:
Geological Institute, Academy of Sciences, Pyzhevsky 7, Moscow, USSR 109017
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Abstract

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Orientations of OH-vectors in structural hydroxyl groups of layer silicates were defined both from diffraction data and calculations of electrostatic energy. The comparison of the results showed that for the hydroxyls of the 2:1 layers of chlorites and micas the positions of the hydroxyl protons are mainly determined by electrostatics. For the hydroxyls of dickite, amesite, and the brucitic sheets of chlorite, the results derived by the two methods differed systematically from each other, pointing to a change in the nature of the bond in these OH-groups.

Резюме

Резюме

Ориентация ОН-векторов структурных гидроксильных групп слоистых силикатов была определена как из дифракционных данных, так и из расчетов электростатической энергии. Сравнение результатов показало, что для гидроксилов 2:1 слоев слюд и хлоритов положение гидроксильных протонов в значительной степени определяется электростатикой. Для гидроксилов диккита, амезита, и бруситовой сетки хлоритов результаты, даваемые этими двумя методами, систематически отличаются друг от друга, что указывает на изменения в природе химических связей для этих ОН-групп.

Resümee

Resümee

Die Orientierungen von OH-Vektoren in strukturellen Hydroxylgruppen von Schichtsilikaten wurden sowohl durch Diffraktionsergebnisse als auch durch Berechnungen der elektrostatischen Energie bestimmt. Der Vergleich der Ergebnisse zeigt, daß für die OH-Gruppen der 2:1 Lagen von Chlorit und Glimmer die Lagen des Hydroxylprotons vor allem durch die elektrostatischen Verhältnisse bestimmt werden. Für die Hydroxylgruppen von Dickit, Amesit, und den Brucitlagen von Chlorit weichen die Resultate, die bei beiden Methoden erhalten wurde, systematisch voneinander ab, was auf eine Änderung des Bindungscharakters in diesen OH-Gruppen hindeutet. [U.W.]

Résumé

Résumé

Les orientations de vecteurs-OH dans des groupes hydroxyles structuraux de silicates à couches ont été définies à partir de données de diffraction et de calculs d’énergie électrostatique. La comparaison des résultats a montré que pour les hydroxyles des couches 2:1 de chlorites et de micas, les positions des protons hydroxyles étaient principalement déterminées par l’électrostatique. Pour les hydroxyles de dickite, d'amésite, et les feuillets brucitiques de chlorite, les résultats dérivés par les deux méthodes différaient systématiquement l'un de l'autre, indiquant un changement de la nature de la liaison dans les groupes-OH. [D.J.]

Keywords

ChloriteDickiteElectrostatic calculationsHydroxyl vectorsMicaX-ray diffraction
Type
Research Article
Information
Clays and Clay Minerals , Volume 30 , Issue 6 , December 1982 , pp. 409 - 414
Copyright
Copyright © 1982, The Clay Minerals Society

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