EXAFS figures 10-17-08

8a-sites• Dopant @ (0, 0, 0)• 1st Neighbor @ 2.45Å

Δ=(1/4, 1/4, 1/4)• 2nd Neighbor @ 4.00Å

Δ=(1/2, 1/2, 0)

8b-sites• Dopant @ (½, ½, ½)• 1st Neighbor @ 2.45Å

Δ=(1/4, 1/4, 1/4)• 2nd Neighbor @ 2.83Å

Δ=(1/2, 0, 0)

• 8a doesn’t have Δ=(1/2,0,0) neighbors.

Possible 8b

Noise to 10A

Co Data Sets Mn Data Sets

Data Reproducibility

Data Reproducibility

Data Reproducibility

Data Reproducibility

Data Reproducibility

Data Reproducibility

Searching for Candidate Models

• Looking for peak positions in EXAFS• Looking for physicality of dopant positions in

3D rendering• All models using parameters:– Amp=0.1– Sig2=0.003– Others=0

• For comparison, previous models: Amp=0.4

16c-sites

16c-sites w/Dopant Neighbor

• Dopant @ (1/8, 1/8, 1/8)• 1st Neighbor @ 1.22Å

Δ=(1/8, 1/8, 1/8)• 2nd Neighbor @ 2.00Å

Δ=(1/4, 1/4, 0)

32e-sites

32e-sites w/Dopant Neighbor

• Dopant @ (7/8, 7/8, 7/8)• 1st Neighbor @ 1.22Å

Δ=(1/8, 1/8, 1/8)• 2nd Neighbor @ 2.00Å

Δ=(1/4, 1/4, 0)

16d-sites

• Dopant @ (5/8, 5/8, 5/8)• 1st Neighbor @ 2.00Å

Δ=(1/4, 1/4, 0)• 2nd Neighbor @ 2.45Å

Δ=(1/4, 1/4, 1/4)

48f at x=0.25

• Dopant @ (1/4, 0, 0)• 1st Neighbor @ 1.41Å

Δ=(1/4, 0, 0)• 2nd Neighbor @ 2.00Å

Δ=(1/4, 1/4, 0)

With all Dopant positions filledWith one Dopant Only