Structural relaxation around substitutional Cr3+ in pyrope garnet

Details Structural relaxation around substitutional Cr3+ in pyrope garnet Structural relaxation around substitutional Cr3+ in pyrope garnet

2007-10-23

arxiv.org/abs/0710.4189v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 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.

Affiliated with

Also associated with

No associations

Rating

Structural relaxation around substitutional Cr3+ in pyrope garnet does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Structural relaxation around substitutional Cr3+ in pyrope garnet, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Structural relaxation around substitutional Cr3+ in pyrope garnet will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-455759