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DIFFaX SIMULATIONS OF STACKING FAULTS IN LAYERED DOUBLE HYDROXIDES (LDHs)

¹ Department of Chemistry, Central College, Bangalore University, Bangalore 560 001, India
² Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India

^* E-mail address of corresponding author: vishnukamath8{at}hotmail.com

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°C). All the samples are replete with stacking faults which are not eliminated by post-precipitation hydrothermal treatment (80–180°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 3R₁ and 2H₁ 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 3R₁ and 2H₁ motifs, while having the same enthalpy as that of the ordered crystal, nevertheless contribute to thermodynamic stability by enhancing disorder.

Key Words: DIFFaX Simulations • LDHs • Stacking Faults

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