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Crystal structures of tricalcium citrates

Published online by Cambridge University Press:  29 June 2018

James A. Kaduk
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616 North Central College, 131 S. Loomis St., Naperville, Illinois 60540
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structures of calcium citrate hexahydrate, calcium citrate tetrahydrate, and anhydrous calcium citrate have been solved using laboratory and synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Both the hexahydrate and tetrahydrate structures are characterized by layers of edge-sharing Ca coordination polyhedra, including triply chelated Ca. An additional isolated Ca is coordinated by water molecules, and two uncoordinated water molecules occur in the hexahydrate structure. The previously reported polymorph of the tetrahydrate contains the same layers, but only two H2O coordinated to the isolated Ca and two uncoordinated water molecules. Anhydrous calcium citrate has a three-dimensional network structure of Ca coordination polyhedra. The new polymorph of calcium citrate tetrahydrate is the major crystalline phase in several commercial calcium supplements.

Keywords

calcium citratepowder diffractionRietveld refinementdensity functional theory
Type
Technical Article
Information
Powder Diffraction , Volume 33 , Issue 2 , June 2018 , pp. 98 - 107
Copyright
Copyright © International Centre for Diffraction Data 2018 

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