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Mineralogical Magazine; June 2003; v. 67; no. 3; p. 555-562; DOI: 10.1180/0026461036730117
© 2003 Mineralogical Society of Great Britain and Ireland
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Hydrogen bonding in ikaite, CaCO3.6H2O

I. P. Swainson* and R. P. Hammond

Neutron Program for Materials Research, National Research Council of Canada, Chalk River Laboratories, Chalk River, ON, K0J 1J0, Canada.

* E-mail: ian.swainson{at}nrc.gc.ca

Ikaite is a metastable hexahydrate of calcium carbonate, forming in aqueous conditions near freezing conditions. Neutron powder diffraction data of synthetic deuterated ikaite, collected at seven temperatures from 4 to 270 K, were refined. The linear thermal expansion coefficients are quite anisotropic, being smaller in the direction of the C–O bond. A review of the hydrogen-bonding scheme around the (CaCO30) ion pair is given and an additional weak potential hydrogen bond is suggested. Temperature-dependent growth of the atomic displacement factors of the carbonate O1 atom agrees with the previous suggestion of a possible low-frequency, hindered librational mode of the carbonate group.

KEYWORDS: ikaite, hydrogen bonding, powder neutron diffraction, calcium carbonate hexahydrate




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