The Ti environment in natural hibonite: XANES spectroscopy and computer modelling

Kravtsova, AN, Soldatov, AV, Walker, AM orcid.org/0000-0003-3121-3255 et al. (1 more author) (2016) The Ti environment in natural hibonite: XANES spectroscopy and computer modelling. In: Journal of Physics: Conference Series. 16th International Conference on X-ray Absorption Fine Structure (XAFS16), 23-28 Aug 2015, Karlsruhe, Germany. IOP Publishing .

Abstract

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.

Metadata

Authors/Creators:

Kravtsova, AN
Soldatov, AV
Walker, AM https://orcid.org/0000-0003-3121-3255
Berry, AJ

Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.Published under licence by IOP Publishing Ltd.

Dates: