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DIFFaX Simulations of Stacking Faults in Layered Double Hydroxides (LDHs)

Published online by Cambridge University Press:  01 January 2024

A. V. Radha ,
C. Shivakumara  and
P. Vishnu Kamath
A. V. Radha
Affiliation:
Department of Chemistry, Central College, Bangalore University, Bangalore 560 001, India
C. Shivakumara
Affiliation:
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India
P. Vishnu Kamath*
Affiliation:
Department of Chemistry, Central College, Bangalore University, Bangalore 560 001, India
*
*E-mail address of corresponding author: vishnukamath8@hotmail.com
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Abstract

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.

Keywords

DIFFaX SimulationsLDHsStacking Faults
Type
Research Article
Information
Clays and Clay Minerals , Volume 53 , Issue 5 , October 2005 , pp. 520 - 527
Copyright
Copyright © The Clay Minerals Society 2005

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References

Allmann, R. and Jepsen, H.P., (1969) Die struktur des hydrotalkits Neues Jahrbuch fur Mineralogie Monatshefte 12 544–551.Google Scholar
Bellotto, M. Rebours, B. Clause, O. Lynch, J. Bazin, D. and Elkaim, E., (1996) A reexamination of hydrotalcite crystal chemistry Journal of Physical Chemistry 100 8527–8534 10.1021/jp960039j.CrossRefGoogle Scholar
Bernard, M.C. Cortes, R. Keddam, M. Takenouti, H. Bernard, P. and Senyarich, S., (1996) Structural defects and electrochemical reactivity of β-Ni(OH)2 Journal of Power Sources 63 247–254 10.1016/S0378-7753(96)02482-2.CrossRefGoogle Scholar
Bookin, A.S. and Drits, V.A., (1993) Polytype diversity of the hydrotalcite-like minerals I. Possible polytypes and their diffraction features Clays and Clay Minerals 41 551–557 10.1346/CCMN.1993.0410504.CrossRefGoogle Scholar
Cavani, F. Trifiro, F. and Vaccari, A., (1991) Hydrotalcite-type anionic clays: preparation, properties and applications Catalysis Today 11 173–301 10.1016/0920-5861(91)80068-K.CrossRefGoogle Scholar
Drits, V.A. Bookin, A.S. and Rives, V., (2001) Crystal structure and X-ray identification of layered double hydroxides Layered Double Hydroxides: Present and Future New York Nova Science 39–92.Google Scholar
Fievet, F. and Figlarz, M., (1975) Preparation and study by electron microscopy of the development of texture with temperature of a porous exhydroxide nickel oxide Journal of Catalysis 39 350–356 10.1016/0021-9517(75)90300-0.Google Scholar
Martin, M.J.S. Villa, M.V. and Camazano, M.S., (1999) Glyphosate-hydrotalcite intercalation as influenced by pH Clays and Clay Minerals 47 777–783 10.1346/CCMN.1999.0470613.CrossRefGoogle Scholar
Newman, S.P. Jones, W O Connor, P. and Stamires, N., (2001) Synthesis of the 3R2 polytype of a hydrotacite-like mineral Journal of Materials Chemistry 12 153–155 10.1039/b110715c.CrossRefGoogle Scholar
Oswald, H.R. and Asper, R., (1977) Bivalent metal hydroxides Preparation and Crystal Growth of Materials with Layered Structures 1 71–140 10.1007/978-94-017-2750-1_3.CrossRefGoogle Scholar
Rabenau, A., (1985) The role of hydrothermal synthesis in preparative chemistry Angewandte Chimie International, English Edition 24 1026–1040 10.1002/anie.198510261.CrossRefGoogle Scholar
Ramesh, T.N. Jayashree, R.S. and Kamath, P.V., (2003) Disorder in layered hydroxides: DIFFaX simulation of the X-ray powder diffraction patterns of nickel hydroxide Clays and Clay Minerals 51 570–577 10.1346/CCMN.2003.0510511.CrossRefGoogle Scholar
Ramesh, T.N. Kamath, P.V. and Shivakumara, C., (2005) Correlation of structural disorder with the reversible discharge capacity of nickel hydroxide electrode Journal of Electrochemical Society 152 A806–A810 10.1149/1.1865852.CrossRefGoogle Scholar
Reichle, W.T., (1986) Synthesis of anionic clay minerals (mixed metal hydroxides, hydrotalcites) Solid State Ionics 22 135–141 10.1016/0167-2738(86)90067-6.CrossRefGoogle Scholar
Seida, Y. Nakano, Y. and Nakamura, Y., (2002) Crystallization of layered double hydroxides hy ultrasound and the effect of crystal quality on their surface properties Clays and Clay Minerals 50 525–532 10.1346/000986002320514244.CrossRefGoogle Scholar
Taylor, H.F.W., (1973) Crystal structure of some double hydroxide minerals Mineralogical Magazine 39 377–389 10.1180/minmag.1973.039.304.01.CrossRefGoogle Scholar
Thomas, G.S. Rajamathi, M. and Kamath, P.V., (2004) DIFFaX simulations of polytypism and disorder in hydrotalcite Clays and Clay Minerals 52 693–699 10.1346/CCMN.2004.0520603.CrossRefGoogle Scholar
Tichit, D. Rolland, A. Prinetto, F. Fetter, G. Martinez-Ortiz, M.J. Valenzuela, M.A. and Bosch, P., (2002) Comparison of the structural and acid-hase properties of Ga- and Al-containing layered double hydroxides obtained hy microwave irradiation and conventional ageing of synthesis gels Journal of Materials Chemistry 12 3832–3838 10.1039/B203376N.CrossRefGoogle Scholar
Treacy, M.M.J. Newsam, J.M. and Deem, M.W., (1991) A general recursion method for calculating diffracted intensities from crystals containing planar faults Proceedings of the Royal Society, London A433 499–520 10.1098/rspa.1991.0062.Google Scholar
Treacy, M.M.J. Deem, M.W. and Newsam, J.M., (2000) Computer code DIFFaX .Google Scholar
Verma, A.R. and Krishna, P., (1966) Polymorphism and Polytypism in Crystals New York John Wiley and Sons, Inc..Google Scholar
Zhao, Y. Li, F. Zhang, R. Evans, D.G. and Duan, X., (2002) Preparation of layered double-hydroxide nanomaterials with a uniform crystallite size using a new method involving separate nucleation and aging steps Chemistry of Materials 14 4286–4291 10.1021/cm020370h.CrossRefGoogle Scholar