Refinement of the crystal structure of the aragonite phase of CaCO3

Dickens, Brian; Bowen, J. S.

doi:10.6028/jres.075a.004

Cited by 59 publications

(107 citation statements)

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“…It was mounted in our usual way [4]. reciprocal latti ce ex tin ction s, OkO :k = 2n + 1 calculated density 3.72 g' c m-3 ; observed density 3.71 g' cm-3 [5].…”

Section: Data Collection and Structure Refinementmentioning

confidence: 99%

The crystal structure of BaCa(CO3)2 (barytocalcite)

Dickens¹,

Bowen²

1971

J. RES. NATL. BUR. STAN. SECT. A.

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Th e barytoc al c ite ph ase of BaCa(CO,,), c rys ta llizes in th e monoclini c unit ce ll a = 8 .092(1) A, b = 5.2344(6) A, c= 6.544(1) A, (3 = 106.05(1t a t 25 °C with ce ll conte nts of 2[B aCa (C O ,,), I. Th e Slru et ure pre viou s ly re ported b y Aim is co rrec t in its coa rse d etail s but has bee n rede te rmin e d he re and re fin ed to R w = 0 .028 , R = 0.023 in s pa ce-gro up P2 1 / m usin g 1652 o bse rved re Rections. Co rrec ti ons we re made for abso rpti on, isotropic ex tin c ti on , a nd a no ma lo us di s pe rs io n.Th e stru c ture of ba ryt oca lc ite h as a n ... AB C ABC ... s tac kin g of ca ti on layers a nd re pe at e ve ry 3 la yers . Th e c al cite phase of CaCO:1 ha s a n AB C c ati on layer se qu e nce a nd re peats e ve ry 6 laye rs. Th e orie ntati ons of th e CO:1 gro up s in bar ytoca lcite a re lik e th e CO :1 gro up ori ent ati o n in th e a rago nit e phase of CaCO:1, and are rot ate d a bo ut 30 ° from t he CO " gro up ori e nt a ti on in ca lcite. Th e cation laye r sequ e nce in a ragon ite is.. ABAB.. a nd th e s tru c ture re pea ts e ve ry 2 la ye rs. Th e Ca ion in baryto ca lc it e is coordin at,e d to se ve n o*ygens, in c lu din g a n edge of a CO" group , with Ca .. . ° di s tan ces in th e ra nge 2. 305(2) A to 2.5 18(2) A. Th e Ba io n is coord in a te d to fiv e ed ges a nd on e apex of th e CO:1 gro ups with Ba . .. ° di s tan ces ra ngin g from 2.729(3) A to 3. 14;0(2) A. Th e di~ l a nces of th e C atom s in th e CO :1 ~r o up s fro m th e pl a nes of th e ° a toms a re 0.025(5) A a nd 0.022(4) A for C(l ) and C(2), res pec tivel y.Key word s : Aragonite ; barium ca lc ium ca rbonate; cal c ium carbonate; c r ys ta l stru cture; s in gle c r ys ta l x-ra y diffrac tion.

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“…It was mounted in our usual way [4]. reciprocal latti ce ex tin ction s, OkO :k = 2n + 1 calculated density 3.72 g' c m-3 ; observed density 3.71 g' cm-3 [5].…”

Section: Data Collection and Structure Refinementmentioning

confidence: 99%

The crystal structure of BaCa(CO3)2 (barytocalcite)

Dickens¹,

Bowen²

1971

J. RES. NATL. BUR. STAN. SECT. A.

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“…Despite lower stabilities from a thermodynamic point of view, aragonite and Deer et al (1985). b Dickens and Bowen (1971). Beck and Andreassen (2010).…”

Section: Molecular Mechanism and Polymorph Formation Of Cacomentioning

confidence: 99%

Calcium Carbonate Precipitation for CO2 Storage and Utilization: A Review of the Carbonate Crystallization and Polymorphism

et al. 2017

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The transformation of CO2 into a precipitated mineral carbonate through an ex situ mineral carbonation route is considered a promising option for carbon capture and storage (CCS) since (i) the captured CO2 can be stored permanently and (ii) industrial wastes (i.e., coal fly ash, steel and stainless-steel slags, and cement and lime kiln dusts) can be recycled and converted into value-added carbonate materials by controlling polymorphs and properties of the mineral carbonates. The final products produced by the ex situ mineral carbonation route can be divided into two categories-low-end high-volume and high-end low-volume mineral carbonates-in terms of their market needs as well as their properties (i.e., purity). Therefore, it is expected that this can partially offset the total cost of the CCS processes. Polymorphs and physicochemical properties of CaCO3 strongly rely on the synthesis variables such as temperature, pH of the solution, reaction time, ion concentration and ratio, stirring, and the concentration of additives. Various efforts to control and fabricate polymorphs of CaCO3 have been made to date. In this review, we present a summary of current knowledge and recent investigations entailing mechanistic studies on the formation of the precipitated CaCO3 and the influences of the synthesis factors on the polymorphs.

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“…§ E-mail address: antao@ucalgary.ca Bowen 1971, Jarosch & Heger 1986, Bevan et al 2002, Caspi et al 2005, Pokroy et al 2007. Pilati et al (1998) carried out lattice-dynamic studies on several carbonates.…”

Section: (Traduit Par La Rédaction)mentioning

confidence: 99%

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

Antao

Hassan

2009

The Canadian Mineralogist

151

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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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Refinement of the crystal structure of the aragonite phase of CaCO3

Cited by 59 publications

References 5 publications

The crystal structure of BaCa(CO3)2 (barytocalcite)

The crystal structure of BaCa(CO3)2 (barytocalcite)

Calcium Carbonate Precipitation for CO2 Storage and Utilization: A Review of the Carbonate Crystallization and Polymorphism

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

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