Crystal structure of the mineral strontiodresserite from laboratory powder diffraction data

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DOIResolve DOI: http://doi.org/10.1154/1.3504496
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titlePowder Diffraction Journal
Volume25
Issue4
Pages322328; # of pages: 7
Subjectmineral, charge-flipping, simulated annealing, Rietveld refinement
AbstractThe crystal structure of the mineral strontiodresserite, (Sr,Ca)Al2(CO3)2(OH)4⋅H2O, from the Francon Quarry, Montreal, Quebec, Canada, has been solved from laboratory powder diffraction data using a combination of charge-flipping and simulated annealing methods. The structure is orthorhombic in space group Pnma with a=16.0990(7), b=5.6133(3), and c=9.1804(4) Å (Z=4) and the framework of the mineral is isostructural with that of dundasite. The strontium has a coordination number of 9 and the carbonate anions form a bridge between the SrO9 polyhedra and AlO6 octahedra. The water molecule lies in a channel that runs parallel to the b axis. An ordered network of hydrogen atoms could be uniquely determined from crystal-chemical principles in the channels of strontiodresserite. Ab initio density functional theory (DFT) energy minimization of the whole structure gave results in full agreement with X-ray refinement results for nonhydrogen atoms. The stability of this model (as well as that of the corresponding model of dundasite) in the proposed Pnma space group was tested by DFT optimization in space group P1 of random small distortions of this structure. This test confirms that both minerals are isostructural, including their hydrogen-bond networks.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Chemical Process and Environmental Technology; NRC Institute for Research in Construction
Peer reviewedYes
NRC number53597
21323
NPARC number20374704
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Record identifier04c9e819-8dc9-429a-a02b-6f497bf5198c
Record created2012-07-23
Record modified2016-05-09
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