Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland: a combined x-ray and neutron diffraction study

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dc.contributor.authorGatta, GDen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorOberti, Ren_AU
dc.contributor.authorHawthorne, FCen_AU
dc.date.accessioned2021-12-17T03:09:16Zen_AU
dc.date.available2021-12-17T03:09:16Zen_AU
dc.date.issued2016-10-01en_AU
dc.date.statistics2021-11-30en_AU
dc.description.abstractIn order to characterize the role of Ti in the crystal structure of calcium amphiboles with high or even dominant oxo-component, the crystal structure of a Ti-rich calcium amphibole from a gabbro at Kaersut, Greenland, has been refined with single-crystal MoKα X-ray intensity data to an R 1(F) index of ~0.025, and with single-crystal Laue neutron intensity data to an R 1(F) index of ~0.053. The crystal used for X-ray structure refinement was characterized by electron- and ion-microprobe analysis. The site populations of the C-group cations Mg, Fe and Ti were calculated from the refined site-scattering values for the M(1), M(2) and M(3) sites derived by both X-ray and neutron diffraction. Ti is distributed among all the three sixfold coordinated M sites, with a strong preference for the M(1) and M(3) sites, where its main role is maintaining electroneutrality at the deprotonated O(3) site. The pattern of distortion of the M(1), M(2) and M(3) octahedra differs from that in F-free deprotonated or partly deprotonated amphiboles, where Ti4+ does not occur at the M(3) site. The neutron structure refinement provides also a clear picture of the environment of the proton, anisotropic displacement behaviour and potential hydrogen-bonding arrangements. A trifurcated hydrogen-bonding configuration has been identified, with two O(6) and one O(7) oxygen atoms as acceptors of weak hydrogen-bonds. © 2016, Springer-Verlag Berlin Heidelbergen_AU
dc.identifier.citationGatta, D., McIntyre, G. J., Oberti, R., & Hawthorne, F. C. (2016). Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland: a combined x-ray and neutron diffraction study. Physics and Chemistry of Minerals, 44, 83–94. doi:10.1007/s00269-016-0839-0en_AU
dc.identifier.issn1432-2021en_AU
dc.identifier.journaltitlePhysics and Chemistry of Mineralsen_AU
dc.identifier.pagination83-94en_AU
dc.identifier.urihttps://doi.org/10.1007/s00269-016-0839-0en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12539en_AU
dc.identifier.volume44en_AU
dc.language.isoenen_AU
dc.publisherSpringer Natureen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectMonocrystalsen_AU
dc.subjectLaue methoden_AU
dc.subjectTitaniumen_AU
dc.subjectCrystal structureen_AU
dc.subjectCalciumen_AU
dc.subjectGreenlanden_AU
dc.subjectElectron microprobe analysisen_AU
dc.titleOrder of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland: a combined x-ray and neutron diffraction studyen_AU
dc.typeJournal Articleen_AU
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