Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction

Autores
Rius, Jordi; Colombo, Fernando; Vallcorba, Oriol; Torrelles, Xavier; Gemmi, Mauro; Mugnaioli, Enrico
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The crystal structure of the mineral decrespignyite-(Y) from the Paratoo copper mine (South Australia) has been obtained by applying d recycling direct methods to 3D electron diffraction (ED) data followed by Rietveld refinements of synchrotron data. The unit cell is a = 8.5462(2), c = 22.731(2) Å and V = 1437.8(2) Å3, and the chemical formula for Z = 1 is (Y10.35REE1.43Ca0.52Cu5.31 σ17.61(CO3)14Cl2.21(OH)16.79• 18.35H2O (REE. rare earth elements). The ED data are compatible with the trigonal P 3m1 space group (no. 164) used for the structure solution (due to the disorder affecting part of the structure, the possibility of a monoclinic unit cell cannot completely be ruled out). The structure shows metal layers perpendicular to [001], with six independent positions for Y, REE and Cu (sites M1 to M4 are full, and sites M5 and M6 are partially vacant), and two other sites, Cu1 and Cu2, partially occupied by Cu. One characteristic of decrespignyite is the existence of hexanuclear (octahedral) oxo-hydroxo yttrium clusters [Y6(μ6-O)(μ3-OH)8O24] (site M1) with the 24 bridging O atoms belonging to two sets of symmetry-independent.CO3/2- ions, with the first set (2×) along a ternary axis giving rise to a layer of hexanuclear clusters and the second set (6×) tilted and connecting the hexanuclear clusters with hetero-tetranuclear ones hosting Cu, Y and REE (M2 and M3 sites). The rest of the crystal structure consists of two consecutive M3 C M4 layers containing the partially occupied M5, M6, and Cu2 sites and additional carbonate anions in between. The resulting structure model is compatible with the chemical analysis of the type material which is poorer in Cu and richer in (REE, Y) than the above-described material.
Fil: Rius, Jordi. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; España
Fil: Colombo, Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; Argentina
Fil: Vallcorba, Oriol. Alba Synchrotron Light Facility; España
Fil: Torrelles, Xavier. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; España
Fil: Gemmi, Mauro. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; Italia
Fil: Mugnaioli, Enrico. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; Italia
Materia
Ab-initio structure solution
δ recycling direct-methods
3D electron diffraction
synchrotron X-ray powder diffraction
Rare -earth elements
Yttrium
Rietveld refinement
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/141998
Acceder
id CONICETDig_26c463fbaa2dc9f2347f0795d11104ab
oai_identifier_str oai:ri.conicet.gov.ar:11336/141998
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffractionRius, JordiColombo, FernandoVallcorba, OriolTorrelles, XavierGemmi, MauroMugnaioli, EnricoAb-initio structure solutionδ recycling direct-methods3D electron diffractionsynchrotron X-ray powder diffractionRare -earth elementsYttriumRietveld refinementhttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1The crystal structure of the mineral decrespignyite-(Y) from the Paratoo copper mine (South Australia) has been obtained by applying d recycling direct methods to 3D electron diffraction (ED) data followed by Rietveld refinements of synchrotron data. The unit cell is a = 8.5462(2), c = 22.731(2) Å and V = 1437.8(2) Å3, and the chemical formula for Z = 1 is (Y10.35REE1.43Ca0.52Cu5.31 σ17.61(CO3)14Cl2.21(OH)16.79• 18.35H2O (REE. rare earth elements). The ED data are compatible with the trigonal P 3m1 space group (no. 164) used for the structure solution (due to the disorder affecting part of the structure, the possibility of a monoclinic unit cell cannot completely be ruled out). The structure shows metal layers perpendicular to [001], with six independent positions for Y, REE and Cu (sites M1 to M4 are full, and sites M5 and M6 are partially vacant), and two other sites, Cu1 and Cu2, partially occupied by Cu. One characteristic of decrespignyite is the existence of hexanuclear (octahedral) oxo-hydroxo yttrium clusters [Y6(μ6-O)(μ3-OH)8O24] (site M1) with the 24 bridging O atoms belonging to two sets of symmetry-independent.CO3/2- ions, with the first set (2×) along a ternary axis giving rise to a layer of hexanuclear clusters and the second set (6×) tilted and connecting the hexanuclear clusters with hetero-tetranuclear ones hosting Cu, Y and REE (M2 and M3 sites). The rest of the crystal structure consists of two consecutive M3 C M4 layers containing the partially occupied M5, M6, and Cu2 sites and additional carbonate anions in between. The resulting structure model is compatible with the chemical analysis of the type material which is poorer in Cu and richer in (REE, Y) than the above-described material.Fil: Rius, Jordi. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; EspañaFil: Colombo, Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; ArgentinaFil: Vallcorba, Oriol. Alba Synchrotron Light Facility; EspañaFil: Torrelles, Xavier. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; EspañaFil: Gemmi, Mauro. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; ItaliaFil: Mugnaioli, Enrico. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; ItaliaE Schweizerbartsche Verlags2020-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/141998Rius, Jordi; Colombo, Fernando; Vallcorba, Oriol; Torrelles, Xavier; Gemmi, Mauro; et al.; Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction; E Schweizerbartsche Verlags; European Journal of Mineralogy (print); 32; 5; 10-2020; 545-5550935-1221CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.5194/ejm-32-545-2020info:eu-repo/semantics/altIdentifier/url/https://ejm.copernicus.org/articles/32/545/2020/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:05:38Zoai:ri.conicet.gov.ar:11336/141998instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:05:38.819CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
title Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
spellingShingle Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
Rius, Jordi
Ab-initio structure solution
δ recycling direct-methods
3D electron diffraction
synchrotron X-ray powder diffraction
Rare -earth elements
Yttrium
Rietveld refinement
title_short Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
title_full Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
title_fullStr Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
title_full_unstemmed Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
title_sort Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
dc.creator.none.fl_str_mv Rius, Jordi
Colombo, Fernando
Vallcorba, Oriol
Torrelles, Xavier
Gemmi, Mauro
Mugnaioli, Enrico
author Rius, Jordi
author_facet Rius, Jordi
Colombo, Fernando
Vallcorba, Oriol
Torrelles, Xavier
Gemmi, Mauro
Mugnaioli, Enrico
author_role author
author2 Colombo, Fernando
Vallcorba, Oriol
Torrelles, Xavier
Gemmi, Mauro
Mugnaioli, Enrico
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ab-initio structure solution
δ recycling direct-methods
3D electron diffraction
synchrotron X-ray powder diffraction
Rare -earth elements
Yttrium
Rietveld refinement
topic Ab-initio structure solution
δ recycling direct-methods
3D electron diffraction
synchrotron X-ray powder diffraction
Rare -earth elements
Yttrium
Rietveld refinement
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The crystal structure of the mineral decrespignyite-(Y) from the Paratoo copper mine (South Australia) has been obtained by applying d recycling direct methods to 3D electron diffraction (ED) data followed by Rietveld refinements of synchrotron data. The unit cell is a = 8.5462(2), c = 22.731(2) Å and V = 1437.8(2) Å3, and the chemical formula for Z = 1 is (Y10.35REE1.43Ca0.52Cu5.31 σ17.61(CO3)14Cl2.21(OH)16.79• 18.35H2O (REE. rare earth elements). The ED data are compatible with the trigonal P 3m1 space group (no. 164) used for the structure solution (due to the disorder affecting part of the structure, the possibility of a monoclinic unit cell cannot completely be ruled out). The structure shows metal layers perpendicular to [001], with six independent positions for Y, REE and Cu (sites M1 to M4 are full, and sites M5 and M6 are partially vacant), and two other sites, Cu1 and Cu2, partially occupied by Cu. One characteristic of decrespignyite is the existence of hexanuclear (octahedral) oxo-hydroxo yttrium clusters [Y6(μ6-O)(μ3-OH)8O24] (site M1) with the 24 bridging O atoms belonging to two sets of symmetry-independent.CO3/2- ions, with the first set (2×) along a ternary axis giving rise to a layer of hexanuclear clusters and the second set (6×) tilted and connecting the hexanuclear clusters with hetero-tetranuclear ones hosting Cu, Y and REE (M2 and M3 sites). The rest of the crystal structure consists of two consecutive M3 C M4 layers containing the partially occupied M5, M6, and Cu2 sites and additional carbonate anions in between. The resulting structure model is compatible with the chemical analysis of the type material which is poorer in Cu and richer in (REE, Y) than the above-described material.
Fil: Rius, Jordi. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; España
Fil: Colombo, Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; Argentina
Fil: Vallcorba, Oriol. Alba Synchrotron Light Facility; España
Fil: Torrelles, Xavier. Consejo Superior de Investigaciones Científicas. Instituto de Ciencia de los Materiales de Barcelona; España
Fil: Gemmi, Mauro. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; Italia
Fil: Mugnaioli, Enrico. Istituto Italiano di Tecnologia. Center for Nanotechnology Innovation; Italia
description The crystal structure of the mineral decrespignyite-(Y) from the Paratoo copper mine (South Australia) has been obtained by applying d recycling direct methods to 3D electron diffraction (ED) data followed by Rietveld refinements of synchrotron data. The unit cell is a = 8.5462(2), c = 22.731(2) Å and V = 1437.8(2) Å3, and the chemical formula for Z = 1 is (Y10.35REE1.43Ca0.52Cu5.31 σ17.61(CO3)14Cl2.21(OH)16.79• 18.35H2O (REE. rare earth elements). The ED data are compatible with the trigonal P 3m1 space group (no. 164) used for the structure solution (due to the disorder affecting part of the structure, the possibility of a monoclinic unit cell cannot completely be ruled out). The structure shows metal layers perpendicular to [001], with six independent positions for Y, REE and Cu (sites M1 to M4 are full, and sites M5 and M6 are partially vacant), and two other sites, Cu1 and Cu2, partially occupied by Cu. One characteristic of decrespignyite is the existence of hexanuclear (octahedral) oxo-hydroxo yttrium clusters [Y6(μ6-O)(μ3-OH)8O24] (site M1) with the 24 bridging O atoms belonging to two sets of symmetry-independent.CO3/2- ions, with the first set (2×) along a ternary axis giving rise to a layer of hexanuclear clusters and the second set (6×) tilted and connecting the hexanuclear clusters with hetero-tetranuclear ones hosting Cu, Y and REE (M2 and M3 sites). The rest of the crystal structure consists of two consecutive M3 C M4 layers containing the partially occupied M5, M6, and Cu2 sites and additional carbonate anions in between. The resulting structure model is compatible with the chemical analysis of the type material which is poorer in Cu and richer in (REE, Y) than the above-described material.
publishDate 2020
dc.date.none.fl_str_mv 2020-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/141998
Rius, Jordi; Colombo, Fernando; Vallcorba, Oriol; Torrelles, Xavier; Gemmi, Mauro; et al.; Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction; E Schweizerbartsche Verlags; European Journal of Mineralogy (print); 32; 5; 10-2020; 545-555
0935-1221
CONICET Digital
CONICET
url http://hdl.handle.net/11336/141998
identifier_str_mv Rius, Jordi; Colombo, Fernando; Vallcorba, Oriol; Torrelles, Xavier; Gemmi, Mauro; et al.; Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction; E Schweizerbartsche Verlags; European Journal of Mineralogy (print); 32; 5; 10-2020; 545-555
0935-1221
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.5194/ejm-32-545-2020
info:eu-repo/semantics/altIdentifier/url/https://ejm.copernicus.org/articles/32/545/2020/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv E Schweizerbartsche Verlags
publisher.none.fl_str_mv E Schweizerbartsche Verlags
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.260194

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