Electrostatic energy calculations of diaspore (α AlOOH), goethite (α FeOOH) and groutite (α MnOOH)
Abstract
The electrostatic energy of diaspore has been calculated as a function of the hydroxyl-hydrogen position and the ionic charge on the aluminum, oxygen and hydrogen. The position of the hydrogen atom determined previously by neutron diffraction coincides with the minimum in the eletrostatic energy for all charge combinations which satisfy the equations x = 3t, y = −2t, z = t, where 0 ≤ t ≤ 1, x = aluminum charge, y = oxygen charge, z = hydrogen charge.
Computation of the electrostatic energy from the Born-Haber cycle suggests that the fully ionized charges (t = 1) are the best values. Electrostatic-energy calculations for goethite show that the hydrogen atom is also found near the minimum in the electrostatic energy when the iron, oxygen and hydrogen are fully ionized. This approach has been used to predict the hydrogen position in the groutite structure.
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Artikel in diesem Heft
- Crystal structures of two twelve-layered CdI2 polytypes
- Determination of dispersion and polarization of thermal plane waves in crystals
- Die Molekular- und Kristallstruktur von trans-δ-[p-Methoxystyryl]-4-methoxy-α-pyron (Yangonin) C15H14O4 *
- The crystal structures of 2 M1 phengite and 2 M1 muscovite
- The force field of K feldspar
- Crystal structure of l-prolyl-l-phenylalanine-o-methoxy hydrobromide*
- The crystal structure of the mono-potassium salt of l-aspartic acid dihydrate
- Influence of heat-treatment on the average structure of Mg[Al2Si3O10], a stuffed derivative of the high-quartz structure *
- Protoenstatite: a crystal-structure refinement at 1100°C
- Electrostatic energy calculations of diaspore (α AlOOH), goethite (α FeOOH) and groutite (α MnOOH)
- U–O bond lengths and force constants in some uranyl minerals
- The crystal structure of 2,3,4,4-tetrachloro-1-keto-naphthalenedihydride at −160°C,
- Proposed structure of high-pressùre tellurium
- The coherent neutron scattering amplitude of caesium
- Die Kristallstruktur von Hg(OH)NO3
- Crystal data on bis(thiourea)silver(I) thiocyanate
- Crystal data for two synergistic complexes, UO2(TTA)2TBP and UO2(TTA)2TOPO
