Neutron single-crystal refinement of cerussite, PbCO<sub>3</sub>, and comparison with other aragonite-type carbonates

Chevrier, G.; Giester, Gerald; Heger, G.; Jarosch, D.; Wildner, Manfred; Zemann, J.

doi:10.1524/zkri.1992.199.1-2.67

Cited by 49 publications

(39 citation statements)

References 7 publications

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“…Typical oxide weight percentages resulting from the EMP analyses are given ( (Speer 1983). Linear structural trends are expected to occur in these series; their crystal structures were examined previously, but only general trends were observed (De Villiers 1971, Chevrier et al 1992. The M 2+ cations should have some effect on the slightly aplanar CO 3 group and on the two independent but slightly different C-O distances, although CO 3 groups are generally considered to be rigid.…”

Section: Sample Characterizationmentioning

confidence: 86%

“…With X-ray diffraction, it is difficult to accurately locate light atoms such as C in the presence of heavy atoms such as Pb (including problems from absorption). For this reason, neutron-diffraction experiments were performed on aragonite, strontianite, and cerussite (Chevrier et al 1992, Jarosch & Heger 1986, 1988, but not on witherite. The apparent lack of linear trends to date seems to arise from an inappropriate choice of a structural parameter against which to plot suitable structural variables.…”

Section: Sample Characterizationmentioning

confidence: 99%

“…Data are taken from this study and from the literature (Caspi et al 2005, Chevrier et al 1992, Dal Negro & Ungaretti 1971, De Villiers 1971, Jarosch & Heger 1986, 1988, Pokroy et al 2007). The average <C-O> distance and <O-C-O> angle increase linearly with V, whereas the aplanarity of the CO 3 group decreases (Fig.…”

Section: Fig 5 the Radii Of The Nine-coordinated Mmentioning

confidence: 99%

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THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

Antao

Hassan

2009

The Canadian Mineralogist

153

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The crystal structures of four isostructural orthorhombic carbonates, CaCO 3 (aragonite), SrCO 3 (strontianite), PbCO 3 (cerussite), and BaCO 3 (witherite), were obtained by Rietveld refinements using data acquired by synchrotron high-resolution powder X-ray diffraction (HRPXRD). For BaCO 3 , powder neutron-diffraction data were obtained and refined by the Rietveld method. For aragonite, we also carried out a refinement of the structure by single-crystal X-ray diffraction. These carbonates belong to the space group Pmcn, with Z = 4. The CO 3 group is slightly non-planar, and the two independent C-O distances are slightly different. The CO 3 group becomes more symmetrical and less aplanar from CaCO 3 to BaCO 3 (M 2+ radii : Ca < Sr < Pb < Ba). The CaCO 3 structure is, therefore, the most distorted, whereas the BaCO 3 structure is the least distorted. Several linear structural trends are observed in plots of selected parameters as a function of the unit-cell volume, V. These parameters are radii of the nine-coordinated M 2+ cations, the unit-cell axes, the average and distances, average angle, and aplanarity. These linear trends are the result of the effective size of the divalent ionic radius of the M cations that are coordinated to nine oxygen atoms. The geometrical features of the CO 3 group can be obtained reliably only by using neutron-diffraction data, especially in the presence of other heavy atoms.Keywords: CaCO 3 , aragonite, SrCO 3 , strontianite, PbCO 3 , cerussite, BaCO 3 , witherite, Rietveld refinements, synchrotron highresolution powder X-ray diffraction (HRPXRD), neutron diffraction, crystal structure. SOMMAIreNous avons affiné la structure cristalline de quatre carbonates orthorhombiques isostructuraux, CaCO 3 (aragonite), SrCO 3 (strontianite), PbCO 3 (cérusite), et BaCO 3 (witherite), par la méthode de Rietveld en utilisant les données acquises par diffraction X à haute résolution avec rayonnement synchrotron. Pour le BaCO 3 , nous avons utilisé des données obtenues par diffraction neutronique, aussi affinées par la méthode de Rietveld. Pour l'aragonite, nous avons affiné la structure par diffraction X sur monocristal. Ces carbonates répondent au groupe spatial Pmcn, avec Z = 4. Le groupe CO 3 est légèrement non planaire, et les deux distances C-O indépendantes diffèrent légèrement. Le groupe CO 3 devient plus symétrique et moins aplanaire en allant de CaCO 3 à BaCO 3 (M 2+ rayon : Ca < Sr < Pb < Ba). La structure de CaCO 3 serait donc la plus difforme, tandis que la structure de BaCO 3 serait la moins difforme. Plusieurs tendances structurales sont évidentes dans les tracés de paramètres choisis en fonction du volume de la maille élémentaire, V. Parmi ces paramètres sont le rayon des cations M 2+ à coordinence neuf, les dimensions le long des axes de la maille élémentaire, les distances et moyennes, l'angle moyen, et l'aplanarité. Ces tracés linéaires sont le résultat de la dimension effective du rayon ionique du cation M bivalent coordonné aux ne...

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Section: Sample Characterizationmentioning

confidence: 86%

Section: Sample Characterizationmentioning

confidence: 99%

Section: Fig 5 the Radii Of The Nine-coordinated Mmentioning

confidence: 99%

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THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

Antao

Hassan

2009

The Canadian Mineralogist

153

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“…The remainder gave patterns which were even poorer than B, and it was concluded, though possibly not correctly, that these were the same phase as B. From its unit cell, A could be identified as either PbCO3, cerussite (Chevrier et al, 1992), or SrCO3, strontianite (Jarosch & Heger, 1988). For B, the structure was completely determined, but then recognized as that of malachite, Cu2(OH)2CO3 (Zigan, Joswig, Schuster & Mason, 1977).…”

Section: Applicationmentioning

confidence: 99%

“…Wavelength normalization and merging of the images with LAUENORM, using the wavelength range 0.34-0.80/~, gave 1504 single reflections with Rmerge = 0.094 (INTLAUE and LAUENORM are in the Daresbury Laue Software Suite, Campbell, 1993). Using the coordinates and atomic displacement parameters of Chevrier et al (1992) for PbCO3 as a starting model, refinement (SHELXL; Sheldrick, 1993) with this intensity data gave R = 0.11 for 555 reflections (now merged as orthorhombic) with F > 4a(F). Similar refinement with Sr in place of Pb gave R = 0.16 for the same reflections.…”

Section: Crystallite a Data Processingmentioning

confidence: 99%

Application of Synchrotron Radiation Laue Diffraction to Small Single Crystals of a Mineral – Structure Determination and Identification

Kariuki¹,

Harding²

1995

J Synchrotron Radiat

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The potential of synchrotron radiation Lane diffraction pattems for structure determination and for identification of small single crystallites is illustrated. Diffraction pattems were recorded for several crystallites, _<20 l.tm in all dimensions, with the intention of determining an unknown mineral structure. They were the largest particles in the sample. They appeared to represent at least two different phases, but eventually it became clear that neither corresponded to the unknown phase. However, it has been possible to show that both identification and structure determination are practicable from Laue diffraction patterns of crystallites of this size. For one crystallite the diffraction patterns were used to derive unit-cell dimensions and from these the crystallite could be identified as either PbCO3, cerussite, or SrCO3, strontianite. Using intensity measurements it could be shown to be PbCO3. Identification could be similarly achieved for many other small single crystallites, and the procedure is described. For another crystallite, a complete structure determination was carded out and it was then recognized as malachite, Cu2(OH)2CO3. The structure found is in very good agreement with that previously determined by Zigan,

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Structure and Properties of Lead Silicate Glasses

CAURANT,

WALLEZ,

MAJÉRUS

et al. 2024

Lead in Glassy Materials in Cultural Heritage

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Neutron single-crystal refinement of cerussite, PbCO₃, and comparison with other aragonite-type carbonates

Cited by 49 publications

References 7 publications

THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

Application of Synchrotron Radiation Laue Diffraction to Small Single Crystals of a Mineral – Structure Determination and Identification

Structure and Properties of Lead Silicate Glasses

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Neutron single-crystal refinement of cerussite, PbCO3, and comparison with other aragonite-type carbonates

Cited by 49 publications

References 7 publications

THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS

Application of Synchrotron Radiation Laue Diffraction to Small Single Crystals of a Mineral – Structure Determination and Identification

Structure and Properties of Lead Silicate Glasses

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Neutron single-crystal refinement of cerussite, PbCO₃, and comparison with other aragonite-type carbonates