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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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Abstract

In 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.

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Acknowledgments

The authors thank the Bragg Institute, Australian Nuclear Science and Technology Organization, for the allocation of neutron beam time. Financial support for FCH was provided by a Canada Research Chair in Crystallography and Mineralogy, Discovery Grants from the Natural Sciences and Engineering Research Council of Canada and by Canada Foundation for Innovation Grants. Two anonymous reviewers are thanked for the constructive suggestions.

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Authors and Affiliations

  1. Dipartimento di Scienze della Terra, Università degli Studi di Milano, Via Botticelli 23, 20133, Milan, Italy

    G. Diego Gatta

  2. Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW, 2234, Australia

    Garry J. McIntyre

  3. CNR-Istituto di Geoscienze e Georisorse, Via Ferrata 1, 27100, Pavia, Italy

    Roberta Oberti

  4. Department of Geological Sciences, University of Manitoba, Winnipeg, R3T 2N2, Canada

    Frank C. Hawthorne

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  1. G. Diego Gatta
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  2. Garry J. McIntyre
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  3. Roberta Oberti
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  4. Frank C. Hawthorne
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Correspondence to G. Diego Gatta.

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Diego Gatta, G., McIntyre, G.J., Oberti, R. et al. Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland: a combined X-ray and neutron diffraction study. Phys Chem Minerals 44, 83–94 (2017). https://doi.org/10.1007/s00269-016-0839-0

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