Electrostatic energy calculations of diaspore (α AlOOH), goethite (α FeOOH) and groutite (α MnOOH)

Giese, R. F.; Weller, Sol W.; Datta, Pabitra

doi:10.1524/zkri.1971.134.3-4.275

Cited by 11 publications

(7 citation statements)

References 10 publications

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“…The studies by Giese and co-workers Giese and Datta, 1973;Datta and Giese, 1971;Giese, 1976), and the results of the present paper establish thus two classes of minerals for which the electrostatic calculations predict hydroxyl orientations if detailed information on the geometry of the structure is available. In some minerals, such as protolithionite, the comparison of the calculated and experimental positions of the protons assists in understanding the distribution of cations throughout nonequivalent positions.…”

Section: Discussionsupporting

confidence: 68%

“…The success of other methods in determining OH-bond orientations in layer silicate structures, e.g., spectroscopic techniques (Farmer, 1974;Kalinichenko et al, 1973) is limited and not sufficiently accurate. On the other hand, Giese proposed a method involving calculations of electrostatic energy with fixed OH-bond lengths Giese and Datta, 1973;Datta and Giese, 1971). Such an approach is attractive in that it permits the use of the available structural refinements of layer silicates and supplements these data with estimates of OH-vector orientations.…”

Section: Introductionmentioning

confidence: 99%

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

Bookin¹,

Drits

Rozdestvenskaya

et al. 1982

Clays and clay miner.

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Abstract--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.

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Section: Discussionsupporting

confidence: 68%

Section: Introductionmentioning

confidence: 99%

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

Bookin¹,

Drits

Rozdestvenskaya

et al. 1982

Clays and clay miner.

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“…One approach has been to determine the hydrogen positions for which the total electrostatic energy of the crystal is a minimum with the constraint that the O-H distance is fixed at some reasonable value. This procedure has been used for hydrogens belonging to water molecules (Baur, 1965;Ladd, 1968) as well as hydroxyl hydrogens (Giese, 1971;Giese, Weller & Datta, 1971). In all of the hydroxyl studies, the number of hydroxyl groups was small with usually only one in the asymmetric part of the unit cell.…”

Section: Introductionmentioning

confidence: 99%

Hydroxyl orientations in gibbsite and bayerite

Giese¹

1976

Acta Crystallogr Sect B

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The hydrogen positions in bayerite and gibbsite [both AI(OH)a] have been determined by minimizing the electrostatic energy as a function of hydroxyl orientation for a fixed O-H distance. The hydrogen positions in gibbsite are known from an a~curate X-ray refinement and one of the H-H distances is short (2.122 ,~). The point charge model (fully ionized atoms) separates these hydrogens resulting in deviations from the observed OH orientations of approximately 18 ° . Several models with reduced charges on the ions were refined with no improvement in the hydroxyl orientations. The addition of a modifying function to simulate sp 3 hybridization of the oxygens resulted in hydrogen positional parameters which are within two standard deviations (X-ray) of the X-ray refinement for 16 of the 18 positional parameters. Hydrogen positions have been determined for all six geometrically possible hydroxyl orientations and the correct one has the lowest electrostatic energy. There are three geometrically possible hydroxyl orientations for bayerite and all three have been refined. The model with the lowest energy has, between the layers, one hydroxyl nearly normal to the hydroxide layer, (001), participating in a single hydrogen bond, a second hydroxyl inclined at 58.3 ° to (001) participating in a single hydrogen bond and a third hydroxyl in the surface of the hydroxide layer participating in a bifurcated bond.

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“…Theoretical calculations show that this interaction is predominantly electrostatic (Coulson and Danielsson, 1954); hence, an ionic bonding model is appropriate. The validity of this assumption is indicated by the success in determining hydroxyl orientations in inorganic structures (Giese, 1971;Giese et al, 1972) and water molecule orientations in hydrated inorganic structures (Baur, 1965;Ladd, 1968).…”

Section: Introductionmentioning

confidence: 99%

Interlayer Bonding in Kaolinite, Dickite and Nacrite

Giese

1973

Clays and clay miner.

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Abstract-A simple electrostatic model has been used to demonstrate that the inner surface hydroxyls in kaolinite, dickite and nacrite are responsible for the interlayer bonding in these minerals. The contribution to the interlayer bonding of an individual hydroxyl hydrogen depends on the orientation of the hydroxyl group relative to the 1 : 1 layer since this orientation determines the H-0 interlayer distance. If this distance is much greater than the sum of the van der Waals radii, 2.60 ,~, there is essentially no bond. As the distance becomes less than 2.60 ~ the strength of the interlayer bond increases.

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Electrostatic energy calculations of diaspore (α AlOOH), goethite (α FeOOH) and groutite (α MnOOH)

Cited by 11 publications

References 10 publications

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

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

Hydroxyl orientations in gibbsite and bayerite

Interlayer Bonding in Kaolinite, Dickite and Nacrite

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