Geometrical parameterization of the crystal chemistry of P63/m apatites: comparison with experimental data and ab initio results

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Subjectapatite; crystal chemistry; geometric crystal-chemical modeling; ab initio calculations; crystals structure analysis
AbstractNatural and synthetic apatite-type materials have applications in geochronology, catalysis, environmental remediation, bone replacement, dentistry and soil treatment. This paper presents a geometric crystal-chemical model of P63/m apatite with cell content (AI4)(AII 6)(BO4)6X2 following a geometrical parameterization based on algebraically independent parameters representing the distortions of the AIO6, BO4 and AIIO6X1,2 polyhedra. The model summarizes the main polyhedral distortions observed in apatite-type materials via convenient crystal-chemical parameters. It also provides a way to control the least-squares minimization process in a structure refinement using physical parameters (i.e. bond lengths and angles).
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PublisherNational Research Council Canada
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AffiliationNational Research Council Canada; NRC Institute for Chemical Process and Environmental Technology; NRC Institute for Fuel Cell Innovation
NoteReprint from: Acta Crystallographical Section B, v. 61, no. 6, p. 635-655, Nov. 14, 2005
Peer reviewedYes
NRC numberNRCC 48349
NPARC number20378123
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Record identifier3db4e56f-2618-47d8-a54e-4a8503b75528
Record created2012-07-24
Record modified2017-08-17
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