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

DOI: 10.1088/1742-6596/712/1/012089 DOI Help

Authors: Antonina N Kravtsova (Southern Federal University) , Alexander V Soldatov (Southern Federal University) , Andrew M Walker (University of Leeds) , Andrew J Berry (Research School of Earth Sciences, Australian National Universit)
Co-authored by industrial partner: No

Type: Conference Paper
Conference: XAFS 16
Peer Reviewed: Yes

State: Published (Approved)
Published: May 2016
Diamond Proposal Number(s): 490 , 1175

Open Access Open Access

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.

Journal Keywords: Titanium xanes pre-edge hibonite theoretical

Subject Areas: Earth Science, Technique Development

Instruments: I18-Microfocus Spectroscopy

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