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DIFFaX simulations of stacking faults in layered double hydroxides (LDHs)

Radha, AV and Shivakumara, C and Kamath, PV (2005) DIFFaX simulations of stacking faults in layered double hydroxides (LDHs). In: Clays and Clay Minerals, 53 (5). pp. 520-527.

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Carbonate-intercalated layered double hydroxides of Co(II) and Ni(II) with Fe(III) and Al(III) were precipitated under different conditions(pH = 8-12; T = 25-80 degrees C). All the samples are replete with stacking faults which are not eliminated by post-precipitation hydrothermal treatment (80-180 degrees C, 18 h). DIFFaX simulations show that the layer stacking sequence of the disordered samples can be generated by a mixture of motifs corresponding to the 3R(1) and 2H(1)polytypes. These specific sequences are selected in preference to others because of the need for hydrogen bonding between the intercalated carbonates and hydroxide sheets. Thermodynamic considerations show that faulted crystals have greater stability than ordered crystals. Stacking faults arising from a mixture of 3R(1) and 2H(1) motifs, while having the same enthalpy as that of the ordered crystal, nevertheless contribute to thermodynamic stability by enhancing disorder.

Item Type: Journal Article
Publication: Clays and Clay Minerals
Publisher: The Clay Minerals Society
Additional Information: Copyright for this article belongs to The Clay Minerals Society.
Keywords: DIFFaX Simulations;LDHs;Stacking Faults
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 23 Nov 2005
Last Modified: 27 Aug 2008 11:34
URI: http://eprints.iisc.ac.in/id/eprint/4123

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