What question did this study set out to answer?

To precisely determine the atomic positions and anisotropic thermal parameters of the titanium dioxide polymorphs rutile and anatase.

August 1, 1991Acta Crystallographica Section B Structural Science

Structural and thermal parameters for rutile and anatase

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To precisely determine the atomic positions and anisotropic thermal parameters of the titanium dioxide polymorphs rutile and anatase.
Analyzed constant-wavelength neutron powder diffraction data from rutile (P42/mnm, a=4.594 Å, c=2.959 Å) and anatase (I41/amd, a=3.785 Å, c=9.514 Å) using the Rietveld method.
Compared refined oxygen coordinates and anisotropic displacement factors with time-of-flight neutron diffraction and single-crystal X-ray diffraction literature.
Refined oxygen positional parameters were determined as xO=yO=0.30478(6) in rutile and zO=0.20806(5) in anatase, showing strong agreement with X-ray data and no evidence of significant polarization-induced discrepancies.
Identified marked anisotropy in thermal vibrations driven by the stereochemistry of the crystal structures.
Estimated room-temperature Debye temperatures of 600(10) K for rutile and 520(10) K for anatase from diffraction data.

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Implication

Neutron diffraction analysis reveals anisotropic thermal parameters and atomic positions in rutile and anatase, indicating crystal stereochemistry governs vibrational behavior.

Cite This Study

Howard et al. (1991) studied this question.

synapsesocial.com/papers/69ffcb7e581c6e761e778ece https://doi.org/10.1107/s010876819100335x

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Implication

Neutron diffraction analysis reveals anisotropic thermal parameters and atomic positions in rutile and anatase, indicating crystal stereochemistry governs vibrational behavior.

Structural and thermal parameters for rutile and anatase

Key Points

Discussion

Implication

Cite This Study

Structural and thermal parameters for rutile and anatase

Key Points

Discussion

Implication

Cite This Study

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