Kaolin polytypes revisited ab initio

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DOIResolve DOI: http://doi.org/10.1107/S0108768108001924
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EditorSearch for: Brock, Carolyn P.
Journal titleActa Crystallographica Section B: Structural Science
Pages131143; # of pages: 14
AbstractThe well known 36 distinguishable transformations between adjacent kaolin layers are split into 20 energetically distinguishable transformations (EDT) and 16 enantiomorphic transformations, hereafter denoted EDT*. For infinitesimal energy contribution of interactions between non-adjacent layers, the lowest-energy models must result from either (a) repeated application of an EDTor (b) alternate application of an EDT and its EDT*. All modeling, quantum input preparation and interpretation was performed with Materials Toolkit, and quantum optimizations with VASP. Kaolinite and dickite are the lowest-energy models at zero temperature and pressure, whereas nacrite and HP-dickite are the lowestenthalpy models under moderate pressures based on a rough enthalpy/pressure graph built from numbers given in the supplementary tables. Minor temperature dependence of this calculated 0 K graph would explain the bulk of the current observations regarding synthesis, diagenesis and transformation of kaolin minerals. Other stackings that we list have energies so competitive that they might crystallize at ambient pressure. A homometric pair of energetically distinguishable ideal models, one of them for nacrite, is exposed. The printed experimental structure of nacrite correctly corresponds to the stable member of the pair. In our opinion, all recent literature measurements of the free energy of bulk kaolinite are too negative by ~15 kJ mol⁻¹ for some unknown reason.
Publication date
AffiliationNational Research Council Canada (NRC-CNRC); NRC Institute for Chemical Process and Environmental Technology
Peer reviewedYes
NRC number52090
NPARC number15329322
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Record identifier3b6e36ac-c60f-44b4-b07c-7bfbee9b844c
Record created2010-05-19
Record modified2016-05-09
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