Triclinic apatites

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dc.contributor.authorBaikie, Ten_AU
dc.contributor.authorMercier, PHJen_AU
dc.contributor.authorElcombe, MMen_AU
dc.contributor.authorKim, JYen_AU
dc.contributor.authorLe Page, Yen_AU
dc.contributor.authorMitchell, LDen_AU
dc.contributor.authorWhite, TJen_AU
dc.contributor.authorWhitfield, PSen_AU
dc.date.accessioned2008-02-19T05:25:08Zen_AU
dc.date.accessioned2010-04-30T05:01:59Zen_AU
dc.date.available2008-02-19T05:25:08Zen_AU
dc.date.available2010-04-30T05:01:59Zen_AU
dc.date.issued2007-04en_AU
dc.date.statistics2007-04en_AU
dc.description.abstractApatites commonly adopt P63/m hexagonal symmetry. More rarely, monoclinic chemical analogues have been recognized, including the biologically significant hydroxyapatite, Ca10(PO4)6(OH)2, but the driving force towards lower symmetry has not been systematically examined. A combination of diffraction observations and ab initio calculations for Ca10(AsO4)6F2 and Ca10(VO4)6F2 show these materials are triclinic apatites in which the AsO4 and VO4 tetrahedra tilt to relieve stress at the metal and metalloid sites to yield reasonable bond-valence sums. An analysis of the triclinic non-stoichiometric apatites La10 − x(GeO4)6O3 − 1.5x and Ca10(PO4)6(OH)2 − xOx/2 confirms this scheme of tetrahedral rotations, while Cd10(PO4)6F2 and Ca10(CrO4)6F2 are predicted to be isostructural. These distortions are in contrast to the better known P1121/b monoclinic dimorphs of chloroapatite and hydroxyapatite, where the impetus for symmetry reduction is ordered anion (OH− and Cl−) displacements which are necessary to obtain acceptable bond lengths. These results are important for designing apatites with specific structural and crystal-chemical characteristics. © 2007, International Union of Crystallographyen_AU
dc.identifier.citationBaikie, T., Mercier, P. H. J., Elcombe, M. M., Kim, J. Y., Le Page, Y., Mitchell, L. D., White, T. J., Whitefield, P. S. (2007). Triclinic apatites. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 63(2), 251-256. doi:10.1107/S0108768106053316en_AU
dc.identifier.govdoc1119en_AU
dc.identifier.issn0108-7681en_AU
dc.identifier.issue2en_AU
dc.identifier.journaltitleActa Crystallographica Section B: Structural Science, Crystal Engineering and Materialsen_AU
dc.identifier.pagination251-256en_AU
dc.identifier.urihttp://dx.doi.org/10.1107/S0108768106053316en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/999en_AU
dc.identifier.volume63en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectAccuracyen_AU
dc.subjectMetalsen_AU
dc.subjectApatitesen_AU
dc.subjectTriclinic latticesen_AU
dc.subjectMonoclinic latticesen_AU
dc.titleTriclinic apatitesen_AU
dc.typeJournal Articleen_AU
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