Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium stabilised amorphous calcium carbonate

Cobourne, G., Mountjoy, G., Rodriguez-Blanco, J.D., Benning, L.G., Hannon, A.C., Plaisier, J.R. (2014) Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium stabilised amorphous calcium carbonate. Journal of Non-Crystalline Solids, 401 . pp. 154-158. ISSN 00223093 (ISSN). (doi:10.1016/j.jnoncrysol.2013.12.023) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Abstract

Amorphous calcium carbonate (ACC) plays a key role in biomineralisation processes in sea organisms. Neutron and X-ray diffraction have been performed for a sample of magnesium-stabilised ACC, which was prepared with a Mg:Ca ratio of 0.05:1 and 0.25 H2O molecules per molecule of CO3. The empirical potential structure refinement method has been used to make a model of magnesium-stabilised ACC and the results revealed a fair agreement with the experimental diffraction data. The model has well-defined CO3 and H2O molecules. The average coordination number of Ca is 7.4 and is composed of 6.8 oxygen atoms from CO3 molecules and 0.6 oxygen atoms from H2O molecules. The average CaO bond length is 2.40 �. The distribution of Ca in the model is homogeneous with a uniformly distributed Ca-rich network and no evidence of the Ca-poor channels as previously reported for a reverse Monte Carlo model of ACC. © 2014 Elsevier B.V.

Item Type: Article
DOI/Identification number: 10.1016/j.jnoncrysol.2013.12.023
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Non Cryst Solids [Field not mapped to EPrints] AD - School of Physical Sciences, University of Kent, Ingram Building, Canterbury CT2 7NH, United Kingdom [Field not mapped to EPrints] AD - School of Earth and Environment, University of Leeds, Leeds LS2, 9JT, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2300 Copenhagen, Denmark [Field not mapped to EPrints] AD - ISIS Facility, Rutherford Appleton Laboratory, Chilton-Didcot OX11 0QX, United Kingdom [Field not mapped to EPrints] AD - Elettra Sincrotrone Trieste S.C.p.A., Strada Statale 14, km 163.5, 34149 Basovizza, Ts, Italy [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Amorphous calcium carbonate, EPSR modelling, Neutron diffraction, X-ray diffraction, Calcium, Calcium carbonate, Magnesium, Neutron diffraction, Oxygen, X ray diffraction, Amorphous calcium carbonate, Average coordination number, Diffraction data, Empirical potential structure refinement, Oxygen atom, Reverse Monte Carlo modeling, Molecules
Subjects: Q Science > QC Physics > QC176 Solid state physics
Q Science > QC Physics
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Giles Tarver
Date Deposited: 16 Jan 2015 15:01 UTC
Last Modified: 29 May 2019 14:03 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46586 (The current URI for this page, for reference purposes)
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