Crystal structure of the mineral strontiodresserite from laboratory powder diffraction data

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Download	View accepted manuscript: Crystal structure of the mineral strontiodresserite from laboratory powder diffraction data (PDF, 611 KiB)
DOI	Resolve DOI: https://doi.org/10.1154/1.3504496
Author	Search for: Whitfield, P. S.¹; Search for: Mitchell, L. D.²; Search for: Le Page, Y.¹; Search for: Margeson, J. C.²; Search for: Roberts, A. C.
Affiliation	National Research Council of Canada. NRC Institute for Chemical Process and Environmental Technology National Research Council of Canada. NRC Institute for Research in Construction
Format	Text, Article
Subject	mineral, charge-flipping, simulated annealing, Rietveld refinement
Abstract	The 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	2010-12-01
In	Powder Diffraction Journal 25, no. 4 (1 December 2010): 322–328.
Language	English
Peer reviewed	Yes
NRC number	NRCC 53597 NRC-IRC-21323
NPARC number	20374704
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Record identifier	04c9e819-8dc9-429a-a02b-6f497bf5198c
Record created	2012-07-23
Record modified	2020-04-17

Date modified:: 2024-04-23