Structural relaxation around substitutional Cr3+ in pyrope garnet

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dc.creatorJuhin, Amélie
dc.creatorCalas, Georges
dc.creatorCabaret, Delphine
dc.creatorGaloisy, Laurence
dc.creatorHazemann, Jean-Louis
dc.date2007-10-23
dc.date.accessioned2026-07-07T08:38:03Z
dc.date.available2026-07-07T08:38:03Z
dc.descriptionThe structural environment of substitutional Cr3+ ion in a natural pyrope Mg3Al2Si3O12 has been investigated by Cr K-edge Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near Edge Structure (XANES) coupled with first-principles computations. The Cr-O distance is close to that in knorringite Mg3Cr2Si3O12, indicating a full relaxation of the first neighbors. The local C3i symmetry of the octahedral Y site is retained during Cr-Al substitution. The second and third shells of neighbors (Mg and Si) relax only partially. Site relaxation is accommodated by strain-induced bond buckling, with angular tilts of the Si-centered tetrahedra around the Cr-centered octahedron, and by a radial deformation of the Mg-centered dodecahedra.
dc.identifierhttps://arxiv.org/abs/0710.4189
dc.identifierhttp://arxiv.org/abs/0710.4189
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/140587
dc.subjectMaterials Science
dc.titleStructural relaxation around substitutional Cr3+ in pyrope garnet
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