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

Antonina N. Kravtsova; Alexander V. Soldatov; Andrew M. Walker; Andrew J. Berry

doi:10.1088/1742-6596/712/1/012089

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

Antonina N. Kravtsova, Alexander V. Soldatov, Andrew M. Walker, Andrew J. Berry

Research output: Contribution to journal › Conference article › peer-review

4 Citations (Scopus)

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.

Original language	English
Article number	012089
Journal	Journal of Physics: Conference Series
Volume	712
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/712/1/012089
Publication status	Published - 2016
Event	16th International Conference on X-Ray Absorption Fine Structure, XAFS 2015 - Karlsruhe, Germany Duration: 23 Aug 2015 → 28 Aug 2015

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@article{c6410b6e858d4e5fb4820d085c48b81e,

title = "The Ti environment in natural hibonite: XANES spectroscopy and computer modelling",

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.",

author = "Kravtsova, \{Antonina N.\} and Soldatov, \{Alexander V.\} and Walker, \{Andrew M.\} and Berry, \{Andrew J.\}",

year = "2016",

doi = "10.1088/1742-6596/712/1/012089",

language = "English",

volume = "712",

journal = "Journal of Physics: Conference Series",

issn = "1742-6588",

publisher = "IOP Publishing Ltd.",

number = "1",

note = "16th International Conference on X-Ray Absorption Fine Structure, XAFS 2015 ; Conference date: 23-08-2015 Through 28-08-2015",

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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 - https://www.scopus.com/pages/publications/84978716215

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 -

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

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