Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K-edge

Xu, W.; Chen, D.; Chu, W.; Wu, Z.; Marcelli, A.; Mottana, A.; Soldatov, A.; Brigatti, M.F.

doi:10.1107/S0909049511002949

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Figure 7
Comparison of the models combining the distribution of the vacancy at the octahedral sites and the Si/Al substitution at the tetrahedral centres with the tetrahedral site Si/Al substitution models. (a) O(Li_M1Fe_M3) + T(100% Si); the octahedral M1 and M3 sites are occupied by Li and Fe, respectively, while the tetrahedral sites are occupied only by Si atoms. (b) O(Li_M1Fe_M3) + T(100% Al); same Li and Fe distribution at the octahedral sites, while Al replaces for Si in all the tetrahedral sites. (c) O(Li_M1□_M1Fe_M3) + T(100% Si); same as model (a) but with two vacancies at M1 sites. (d) O(Li_M1□ _M1Fe_M3) + T(100% Al); same as model (b) but with two vacancies at M1 sites.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 18| Part 3| March 2011| Pages 418-426

doi:10.1107/S0909049511002949

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