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Hydrogen Atom Positions in Kaolinite by Neutron Profile Refinement

Published online by Cambridge University Press:  02 April 2024

J. M. Adams
J. M. Adams*
Affiliation:
Edward Davies Chemical Laboratories, University College of Wales, Aberystwyth, Dyfed, SY23 1NE, United Kingdom
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Abstract

A structure refinement of kaolinite made using the Rietveld neutron profile refinement technique has given non-hydrogen atom positions which were not significantly different from those given by B. B. Zvyagin in 1960. All of the hydrogen atoms have been located; the three inner-surface hydrogen atoms are involved in interlayer hydrogen bonds with lengths of 2.95(4), 2.95(4), and 3.06(4) Å with O-H ... O angles of 168(4)°, 144(4)°, and 146(4)° respectively. The inner hydrogen atom is located in a position consistent with that found earlier in dickite and muscovite which are the only dioctahedral layer silicates studied by neutron diffraction to date. The O-H vector makes an angle of 34° with the (001) plane, away from the octahedral sheet, and the projection of the vector on to (001) is at ~30° to the b axis.

Резюме

Резюме

Усовершенствование структуры каолинита при помощи техники Ретвельда по нейтро-новому профилю определило расположение неводородных атомов, которое незначительно отличалось от расположения, определенного Б. Б. Звягиным в 1960 году. Все атомы водорода были определены; три внутренно-поверхностные атомы водорода были включены в межслойные водородные связи с расстояниями 2,94(4), 2,95(4), и 3,06(4) Л и углами О-Н ... О, равными 168(4)°, 144(4)°, и 146(4)°, соответственно. Внутренний атом водорода находится в положении, согласующемся с положением, найденном ранее в диките и мусковите, которые до сих пор явдяются единственными двухвосьмигранными слоистыми силикатами, исследованными путем нейтронной дифракции. Вектор О-Н наклонен к плоскости (001) под углом 34°, по направлению от восьмигранного слоя, а проекция вектора на плоскость (001) составляет угол 30° с осью b. [E.G.]

Resümee

Resümee

Es wurde eine Strukturverfeinerung von Kaolinit durchgeführt, wobei die Rietveld'sche Neu-tronenprofilverfeinerungstechnik verwendet wurde. Diese Untersuchung ergab für die Nichtwasserstoffatome Positionen, die sich von denen, die z.B. B. B. Zvyagin (1960) angegeben hat, nicht wesentlich unterscheiden. Alle Wasserstoffpositionen wurden bestimmt; die drei Wasserstoffatome auf der inneren Oberfläche sind an der Zwischenschichtwasserstoffbindung beteiligt, die Abstände von 2,95(4), 2,95(4), und 3,06(4) Å mit einem O-H ... O Winkeln von 168(4)°, 144(4)°, und 146(4)° aufweisen. Das innere Wasserstoffatom ist in einer Position, die mit der bereits früher in Dickit und Muskovit bestimmten Position übereinstimmt. Dickit und Muskovit sind die einzigen dioktaedrischen Schichtsilikate, die bisher mit Neutronendiffraktion untersucht wurden. Der O-H Vektor bildet einen Winkel von 34° mit der (001) Ebene von der Oktaederschicht weg. Die Projektion des Vektors auf (001) bildet einen Winkel von etwa 30° zur b-Achse. [U.W.]

Résumé

Résumé

Un raffinement de la structure de la kaolinite en utilisant la technique de raffinement de profil de neutrons de Rietveld a donné des positions d'atomes non-hydrogène qui ne différaient pas de manière significative de celles données par V. V. Zvyagin en 1960. On connaît les positions de tous les atomes hydrogène; les trois atomes d'hydrogène de la surface intérieure sont impliqués dans des liens hydrogène intercouche, avec des longueurs de 2,95(4), 2,95(4), et 3,06(4) Å avec des angles OH ... O de 168(4)°, 144(4)°, et 146(4)°, respectivement. L'atome d'hydrogène intérieur se trouve dans une position pareille à celle trouvée précédemment dans la dickite et dans la muscovite, qui sont jusqu’à présent les seuls silicates à couches dioctaèdrales etudiées par diffraction de neutrons. Le vecteur O-H fait un angle de 34° avec le plan (001), dans un sens opposé à la feuille octaèdrale, et la projection du vecteur sur (001) est à ~30° de l'axe b. [D.J.]

Keywords

Crystal structureHydrogenKaoliniteNeutron profile refinementO-H vectorRietveld method
Type
Research Article
Information
Clays and Clay Minerals , Volume 31 , Issue 5 , October 1983 , pp. 352 - 356
Copyright
Copyright © 1983, The Clay Minerals Society

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