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X-ray study of the electron density in calcite, CaCo3
Abstract
The electron density in synthetic calcite, CaCO3, has been determined using diffraction data for a naturally faced single crystal measured with X-ray Mo Ka (A = 0.71073/~) radiation. Extinction corrections that minimize differences between equivalent reflection intensities are closely approximated by the values which optimize the extinction parameter as part of the least-squares structure refinement. Deformation electron densities evaluated with the two techniques are closely similar. There are 0.26 e ,~-3 high-density maxima in the C--O bonds and 0.28 e A -3 maxima at the O-atom lone pairs. There is no evidence in the least-squares parameters and deformation maps for deviation from CO3-group planarity or disorder. Space group R3c, hexagonal, Mr= 100.09, a=4.991 (2), c=17.062 (2) ,~, V= 368.1 (3) ,~3, Z = 6, Dx = 2.709 Mg m -3, /,t(Mo gee) =2.134mm -~, F(000) = 300, T=293 K, R=0.017, wR = 0.023, S = 4.52 for 328 unique reflections.
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Citations
Cited by
Balonis, M., & Glasser, F. P. (2009) · Cement and Concrete Research · doi:10.1016/j.cemconres.2009.06.005 · Cited by 274
Iodine to calcium ratios in marine carbonate as a paleo-redox proxy during oceanic anoxic events
Lu, Z., Jenkyns, H. C., & Rickaby, R. E. M. (2010) · Geology · doi:10.1130/g31145.1 · Cited by 273
Testing the cation-hydration effect on the crystallization of Ca–Mg–CO 3 systems
Xu, J., Yan, C., Zhang, F., Konishi, H., Xu, H., & Teng, H. H. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1307612110 · Cited by 181
Valenzano, L., Noël, Y., Orlando, R., Zicovich-Wilson, C. M., Ferrero, M., & Dovesi, R. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-006-0213-2 · Cited by 120
Insights into silicate carbonation processes in water-bearing supercritical CO2 fluids
Miller, Q. R. S., Thompson, C. J., Loring, J. S., Windisch, C. F., Bowden, M. E., Hoyt, D. W., Hu, J. Z., Arey, B. W., Rosso, K. M., & Schaef, H. T. (2013) · International Journal of Greenhouse Gas Control · doi:10.1016/j.ijggc.2013.02.005 · Cited by 109
Metadata
- Authors
- Maslen, E. N., Streltsov, V. A., & Streltsova, N. R.
- Venue
- Acta Crystallographica Section B Structural Science
- Published
- 1993-08-01
- Volume
- 49
- Issue
- 4
- Pages
- 636-641
- ISSN
- 0108-7681 (ISSN-L)
- OpenAlex
- W2052278017
- Cited by
- 207
- References
- 0
- FWCI
- 0.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- Maslen, E. N., Streltsov, V. A., & Streltsova, N. R. (1993). X-ray study of the electron density in calcite, CaCo3. Acta Crystallographica Section B Structural Science. https://doi.org/10.1107/s0108768193002575
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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