TY - JOUR
T1 - The Ti environment in natural hibonite
T2 - 16th International Conference on X-Ray Absorption Fine Structure, XAFS 2015
AU - Kravtsova, Antonina N.
AU - Soldatov, Alexander V.
AU - Walker, Andrew M.
AU - Berry, Andrew J.
PY - 2016
Y1 - 2016
N2 - The local atomic structure around Ti in Ti-bearing hibonite (CaAl12O19) was studied using X-ray absorption near-edge structure (XANES) spectroscopy and computer modelling. Structural models of the direct substitution of Al by Ti3+, Al by Ti4+ charge balanced by the coupled substitution of Mg2+ for Al, and small Ti clusters were considered. The Ti K-XANES spectra of natural hibonite with different Ti concentration were recorded. Theoretical Ti K- XANES spectra for structural models of hibonite were calculated. It was shown that the theoretical Ti K-XANES spectra for a model with Ti at the five-coordinated M2 site are in agreement with the experimental XANES spectra of hibonite with low concentrations of Ti, while the theoretical spectra for a structural model of clustered Ti are in agreement with the experimental spectra of hibonite with higher Ti contents.
AB - The local atomic structure around Ti in Ti-bearing hibonite (CaAl12O19) was studied using X-ray absorption near-edge structure (XANES) spectroscopy and computer modelling. Structural models of the direct substitution of Al by Ti3+, Al by Ti4+ charge balanced by the coupled substitution of Mg2+ for Al, and small Ti clusters were considered. The Ti K-XANES spectra of natural hibonite with different Ti concentration were recorded. Theoretical Ti K- XANES spectra for structural models of hibonite were calculated. It was shown that the theoretical Ti K-XANES spectra for a model with Ti at the five-coordinated M2 site are in agreement with the experimental XANES spectra of hibonite with low concentrations of Ti, while the theoretical spectra for a structural model of clustered Ti are in agreement with the experimental spectra of hibonite with higher Ti contents.
UR - http://www.scopus.com/inward/record.url?scp=84978716215&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/712/1/012089
DO - 10.1088/1742-6596/712/1/012089
M3 - Conference article
AN - SCOPUS:84978716215
SN - 1742-6588
VL - 712
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
IS - 1
M1 - 012089
Y2 - 23 August 2015 through 28 August 2015
ER -