Structural relaxation around substitutional Cr3+ in pyrope garnet | INSTITUT DE PHYSIQUE DU GLOBE DE PARIS


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  Structural relaxation around substitutional Cr3+ in pyrope garnet

Type de publication:

Journal Article


American Mineralogist, Volume 93, Ticket 5-6, p.800-805 (2008)



Numéro d'accès:



Minéralogie ; N° Contribution : 2341, UMR 7154


The 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 nearly full relaxation of the first neighbors. The local C-3i 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 deformation of the Mg-centered dodecahedra.