DOI: 10.1346/ccmn.1993.0410613. Rietveld Refinement of the Kaolinite Structure at 1.5 K

Rietveld Refinement of the Kaolinite Structure at 1.5 K

10.1346/ccmn.1993.0410613

Crossref journal-article

Cambridge University Press (CUP)

Clays and Clay Minerals (56)

Abstract

AbstractThe crystal structure of Keokuk kaolinite, including all H atoms, was refined in space group C1 using low-temperature (1.5 K) neutron powder diffraction data (λ = 1.9102 Å) and Rietveld refinement/difference-Fourier methods to Rwp = 1.78%, reduced χ2 = 3.32. Unit-cell parameters are: a = 5.1535(3) Å, b = 8.9419(5) Å, c = 7.3906(4) Å, α = 91.926(2)°, β = 105.046(2)°, γ = 89.797(2)°, and V = 328.70(5) Å3. Unit-cell parameters show that most of the thermal contraction occurred along the [001] direction, apparently due to a decrease in the interlayer distance. The non-H structure is very similar to published C1 structures, considering the low temperature of data collection, but the H atom positions are distinct. The inner OH group is essentially in the plane of the layers, and the inner-surface OH groups make angles of 60°–73° with the (001) plane. Difference-Fourier maps show minor anisotropy of the inner-OH group in the [001] direction, but the inner-surface OH groups appear to have their largest vibrational (or positional disorder) component parallel to the layers. Although no data indicate a split position of any of the H sites in kaolinite, there is support for limited random positional disorder of the H atoms. However, these data provided no support for a space group symmetry lower than C1.

Bibliography

Bish, D. L. (1993). Rietveld Refinement of the Kaolinite Structure at 1.5 K. Clays and Clay Minerals, 41(6), 738â744.

Authors 1

David L. Bish (first)

References 26 Referenced 464

{'key': 'S0009860400019753_CR12', 'first-page': '63', 'volume-title': 'Program and Abstracts, 28th Annual Meeting of the Clay Minerals Society', 'author': 'Guthrie', 'year': '1991'} / Program and Abstracts, 28th Annual Meeting of the Clay Minerals Society by Guthrie (1991)
10.1107/S0108768186098518
10.1346/CCMN.1986.0340303
{'key': 'S0009860400019753_CR8', 'first-page': '242', 'article-title': 'The structure of kaolinite', 'volume': '27', 'author': 'Brindley', 'year': '1946', 'journal-title': 'Mineral. Mag.'} / Mineral. Mag. / The structure of kaolinite by Brindley (1946)
{'key': 'S0009860400019753_CR11', 'first-page': '417', 'article-title': 'Theoretical studies of the kaolin minerals: Electrostatic calculations', 'volume': '105', 'author': 'Giese', 'year': '1982', 'journal-title': 'Bull. Mineral.'} / Bull. Mineral. / Theoretical studies of the kaolin minerals: Electrostatic calculations by Giese (1982)
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10.1346/CCMN.1983.0310504
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{'key': 'S0009860400019753_CR20', 'volume-title': 'POWD10, A FORTRAN IV program for calculating X-ray powder diffraction patterns', 'author': 'Smith', 'year': '1983'} / POWD10, A FORTRAN IV program for calculating X-ray powder diffraction patterns by Smith (1983)
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{'key': 'S0009860400019753_CR10', 'first-page': '471', 'article-title': 'Hydroxyl orientation in kaolinite, dickite, and nacrite', 'volume': '58', 'author': 'Giese', 'year': '1973', 'journal-title': 'Amer. Mineral.'} / Amer. Mineral. / Hydroxyl orientation in kaolinite, dickite, and nacrite by Giese (1973)
10.1346/CCMN.1989.0370511
Joswig, W. , and Drits, V. A. , (1986) The orientation of the hydroxyl groups in dickite by X-ray diffraction: N. Jb. Miner. Mh. 19–22.
10.1346/CCMN.1987.0350311
10.1071/PH880297
10.1346/CCMN.1988.0360303
10.1107/S0021889882012722
Abbott, R. N. Jr. 1989() Kaolinite: Energy calculations bearing on the location of the inner hydrogen atoms: in Abstracts with Program, 1989 Annual Meeting of the Geological Society of America, St. Louis, Missouri, p. A43 (abstract).
{'key': 'S0009860400019753_CR16', 'first-page': '150', 'article-title': 'Generalized structure analysis system', 'volume': 'LAUR 86–748', 'author': 'Larson', 'year': '1988', 'journal-title': 'Los Alamos National Laboratory Rept.'} / Los Alamos National Laboratory Rept. / Generalized structure analysis system by Larson (1988)

Dates

Type	When
Created	19 years ago (Aug. 25, 2006, 7:44 a.m.)
Deposited	1 year, 5 months ago (March 11, 2024, 7:24 a.m.)
Indexed	3 days, 1 hour ago (Aug. 23, 2025, 9:26 p.m.)
Issued	31 years, 8 months ago (Dec. 1, 1993)
Published	31 years, 8 months ago (Dec. 1, 1993)
Published Online	1 year, 5 months ago (Feb. 28, 2024)
Published Print	31 years, 8 months ago (Dec. 1, 1993)

Funders 0

None

BibTeX

@article{Bish_1993, title={Rietveld Refinement of the Kaolinite Structure at 1.5 K}, volume={41}, ISSN={1552-8367}, url={http://dx.doi.org/10.1346/ccmn.1993.0410613}, DOI={10.1346/ccmn.1993.0410613}, number={6}, journal={Clays and Clay Minerals}, publisher={Cambridge University Press (CUP)}, author={Bish, David L.}, year={1993}, month=dec, pages={738–744} }

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  "abstract": "<jats:title>Abstract</jats:title><jats:p>The crystal structure of Keokuk kaolinite, including all H atoms, was refined in space group <jats:italic>C1</jats:italic> using low-temperature (1.5 K) neutron powder diffraction data (\u03bb = 1.9102 \u00c5) and Rietveld refinement/difference-Fourier methods to R<jats:sub>wp</jats:sub> = 1.78%, reduced \u03c7<jats:sup>2</jats:sup> = 3.32. Unit-cell parameters are: <jats:italic>a</jats:italic> = 5.1535(3) \u00c5, <jats:italic>b</jats:italic> = 8.9419(5) \u00c5, <jats:italic>c</jats:italic> = 7.3906(4) \u00c5, <jats:italic>\u03b1</jats:italic> = 91.926(2)\u00b0, <jats:italic>\u03b2</jats:italic> = 105.046(2)\u00b0, <jats:italic>\u03b3</jats:italic> = 89.797(2)\u00b0, and <jats:italic>V</jats:italic> = 328.70(5) \u00c5<jats:sup>3</jats:sup>. Unit-cell parameters show that most of the thermal contraction occurred along the [001] direction, apparently due to a decrease in the interlayer distance. The non-H structure is very similar to published <jats:italic>C1</jats:italic> structures, considering the low temperature of data collection, but the H atom positions are distinct. The inner OH group is essentially in the plane of the layers, and the inner-surface OH groups make angles of 60\u00b0\u201373\u00b0 with the (001) plane. Difference-Fourier maps show minor anisotropy of the inner-OH group in the [001] direction, but the inner-surface OH groups appear to have their largest vibrational (or positional disorder) component parallel to the layers. Although no data indicate a split position of any of the H sites in kaolinite, there is support for limited <jats:italic>random</jats:italic> positional disorder of the H atoms. However, these data provided no support for a space group symmetry lower than <jats:italic>C1</jats:italic>.</jats:p>",
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