Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study
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...
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ftunivmilanoair:oai:air.unimi.it:2434/491111 2024-02-11T10:04:19+01:00 Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study G.D. Gatta G. J. Mcintyre R. Oberti F. C. Hawthorne G.D. Gatta G.J. Mcintyre R. Oberti F.C. Hawthorne 2017-02-01 http://hdl.handle.net/2434/491111 https://doi.org/10.1007/s00269-016-0839-0 eng eng Springer info:eu-repo/semantics/altIdentifier/wos/WOS:000394275700001 volume:44 issue:2 firstpage:83 lastpage:94 numberofpages:12 journal:PHYSICS AND CHEMISTRY OF MINERALS http://hdl.handle.net/2434/491111 doi:10.1007/s00269-016-0839-0 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84989169777 info:eu-repo/semantics/openAccess crystal chemistry kaersutite single-crystal Laue neutron diffraction single-crystal X-ray diffraction Ti-rich amphibole materials science (all) geochemistry and petrology Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul info:eu-repo/semantics/article 2017 ftunivmilanoair https://doi.org/10.1007/s00269-016-0839-0 2024-01-23T23:32:53Z 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. Article in Journal/Newspaper Greenland The University of Milan: Archivio Istituzionale della Ricerca (AIR) Greenland Physics and Chemistry of Minerals 44 2 83 94 |
institution |
Open Polar |
collection |
The University of Milan: Archivio Istituzionale della Ricerca (AIR) |
op_collection_id |
ftunivmilanoair |
language |
English |
topic |
crystal chemistry kaersutite single-crystal Laue neutron diffraction single-crystal X-ray diffraction Ti-rich amphibole materials science (all) geochemistry and petrology Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul |
spellingShingle |
crystal chemistry kaersutite single-crystal Laue neutron diffraction single-crystal X-ray diffraction Ti-rich amphibole materials science (all) geochemistry and petrology Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul G.D. Gatta G. J. Mcintyre R. Oberti F. C. Hawthorne Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
topic_facet |
crystal chemistry kaersutite single-crystal Laue neutron diffraction single-crystal X-ray diffraction Ti-rich amphibole materials science (all) geochemistry and petrology Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul |
description |
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. |
author2 |
G.D. Gatta G.J. Mcintyre R. Oberti F.C. Hawthorne |
format |
Article in Journal/Newspaper |
author |
G.D. Gatta G. J. Mcintyre R. Oberti F. C. Hawthorne |
author_facet |
G.D. Gatta G. J. Mcintyre R. Oberti F. C. Hawthorne |
author_sort |
G.D. Gatta |
title |
Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
title_short |
Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
title_full |
Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
title_fullStr |
Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
title_full_unstemmed |
Order of [6]Ti4+ in a Ti-rich calcium amphibole from Kaersut, Greenland : a combined X-ray and neutron diffraction study |
title_sort |
order of [6]ti4+ in a ti-rich calcium amphibole from kaersut, greenland : a combined x-ray and neutron diffraction study |
publisher |
Springer |
publishDate |
2017 |
url |
http://hdl.handle.net/2434/491111 https://doi.org/10.1007/s00269-016-0839-0 |
geographic |
Greenland |
geographic_facet |
Greenland |
genre |
Greenland |
genre_facet |
Greenland |
op_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000394275700001 volume:44 issue:2 firstpage:83 lastpage:94 numberofpages:12 journal:PHYSICS AND CHEMISTRY OF MINERALS http://hdl.handle.net/2434/491111 doi:10.1007/s00269-016-0839-0 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84989169777 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.1007/s00269-016-0839-0 |
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