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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• 作者：G. Diego Gatta ; Garry J. McIntyre ; Roberta Oberti…
• 关键词：Ti ; rich amphibole ; Kaersutite ; Single ; crystal X ; ray diffraction ; Single ; crystal Laue neutron diffraction ; Crystal chemistry
• 刊名：Physics and Chemistry of Minerals
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：44
• 期：2
• 页码：83-94
• 全文大小：
• 刊物类别：Earth and Environmental Science
• 刊物主题：Mineralogy; Crystallography and Scattering Methods; Geochemistry; Mineral Resources;
• 出版者：Springer Berlin Heidelberg
• ISSN：1432-2021
• 卷排序：44

文摘

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 R₁(F) index of ~0.025, and with single-crystal Laue neutron intensity data to an R₁(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.