Sodalite, Na4Si3Al3O12Cl: structure and ionic mobility at high temperatures by neutron diffraction

McMullan, R. K.; Ghose, Subrata; Haga, Nobuhiko; Schomaker, Verner

doi:10.1107/s0108768196004132

Cited by 34 publications

(25 citation statements)

References 15 publications

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“…Table 1; a = 8.88696(5) Å] is slightly different from that obtained by Hassan and Grundy [1984;a = 8.882(1) Å]. The thermal-expansion data for sodalite from Henderson and Taylor (1978) and McMullan et al (1996) are not the same as those obtained in this study, but the trend in their data is similar (Fig. 3).…”

Section: Cell Parametercontrasting

confidence: 71%

“…The thermal expansion of sodalite and structurally related materials were studied by high-temperature powder X-ray diffraction (e.g., Taylor 1968;Henderson and Taylor 1978). The thermal expansion of sodalite was studied by McMullan et al (1996) using high-temperature single-crystal neutron diffraction data. However, the cell parameters obtained by McMullan et al (1996) and previous studies are not similar, especially at higher temperatures.…”

Section: Introductionmentioning

confidence: 99%

“…The thermal expansion of sodalite was studied by McMullan et al (1996) using high-temperature single-crystal neutron diffraction data. However, the cell parameters obtained by McMullan et al (1996) and previous studies are not similar, especially at higher temperatures. Fechtelkord (2000) discussed sodium ion dynamics in sodalite at high-temperatures using 23 Na MAS NMR.…”

Section: Introductionmentioning

confidence: 99%

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Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements

Hassan

Antao

Parise

2004

American Mineralogist

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The structural behavior of sodalite, ideally Na 8 [Al 6 Si 6 O 24 ]Cl 2 , at room pressure and from 28 to 982 °C on heating, was determined by using in situ synchrotron X-ray powder diffraction data (λ = 0.92007(4) Å) and Rietveld refinement. The sample was heated at a rate of about 9.5 °C/min and X-ray spectra were collected at intervals of about 15 °C. The cubic unit-cell parameter for sodalite increases smoothly and non-linearly to 982 °C. The percent volume change between 28 and 982 °C is 4.8(2)%. Between 28 and 982 °C, the Al-O and Si-O distances are constant, while the Al-O-Si angle increases from 138.29(1) to 146.35(2)° by 5.06(2)°. Simultaneously, the angle of rotation of the AlO 4 tetrahedron, ϕ Al , decreases from 22.1 to 16.9°, a difference of 5.2°, while the angle of rotation of the SiO 4 tetrahedron, ϕ Si , decreases from 23.6 to 18.0°, a difference of 5.6°. Moreover, the [Na 4 Cl] 3+ clusters expand with increases in the Na-Cl bond length by 0.182(4) Å, and corresponding increases in the short Na-O bond length by 0.093(2) Å, and decreases in the longer Na-O* distance by 0.108(1) Å. Large displacement parameters occur for the Na and Cl atoms, and as the weaker Na-Cl bond expands with temperature, the Na atoms move toward the plane of the framework six-membered rings, which causes the framework tetrahedra to rotate and results in a relatively high rate of expansion of the structure. The framework TO 4 tetrahedra distort slightly with temperature. If the Na atom reaches approximately the plane of the six-membered ring, the expansion will be retarded, but sodalite melts before this occurs. Sodalite melts at about 1079 °C and begins to lose NaCl. The NaCl component is lost in two stages: about 4.5 wt% of NaCl is lost slowly at about 1150 °C, and about 7.0 wt% of NaCl is lost at a faster rate at about 1284 °C.

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Section: Cell Parametercontrasting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements

Hassan

Antao

Parise

2004

American Mineralogist

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“…9 This package has been widely used to simulate zeolite structures and their interaction with guest molecules. [10][11][12][13] The energy expressions E were set up using parameters from the consistent valence force field ͑CVFF͒ force field 14 and nonbond terms were added using the Ewald summation technique.…”

mentioning

confidence: 99%

“…Table I shows the structure, cell parameter, and unique atomic coordinates of the experimental chlorosodalite structure of McMullan et al, 9 determined using powder neutron diffraction, in comparison with that of the simulated structure. Interatomic distances generated using the crystal data from experiment and modeling agree within ±0.02 Å, demonstrating that we are able to reproduce accurately the atomic-scale structure of chlorosodalite.…”

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confidence: 99%

On the elastic constants of the zeolite chlorosodalite

Williams

Evans

Walton

2006

Applied Physics Letters

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The use of force-field based molecular modeling to predict the elastic constants of the zeolite chlorosodalite is described. Theoretical predictions of the on-axis and off-axis elastic constants strongly suggest that an error exists in the published elastic constants of the material. When the previous experimental data are corrected by transposing the published directional ultrasound velocities, excellent agreement is observed between the off-axis plots of sodalite produced by experiment and modeling. Further confirmation of the prediction is supplied by considering the Zener ratios of other inorganic materials that possess cubic symmetry. © 2006 American Institute of Physics. ͓DOI: 10.1063/1.2162859͔ Zeolites are nanoporous silicates, both naturally occurring minerals and synthetic materials, with widespread applications in catalysis, separation science, and ion exchange. 1Their atomic-scale structures, constructed from cornershared tetrahedral silicate and aluminate units which encapsulate exchangeable cations and water molecules, have been the focus of study for a good many years because of these considerable practical uses. Recently several groups have begun to investigate the elastic properties of zeolite structures using various computational methods.2-4 One of these studies has predicted rather unusual properties: for example, by considering siliceous forms of zeolites ͑i.e., polymorphs of SiO 2 ͒, it has been proposed that many zeolite frameworks should possess negative Poisson's ratios, implying a counterintuitive lateral widening upon application of longitudinal stress in certain directions. 2In order to verify the predicted elastic properties of zeolites, it is important to have access to experimental data concerning elasticity. Such data would also provide an important means of validation of the force fields used in performing simulations of the solid state. Of the numerous zeolites now known, however, the only three zeolites for which single-crystal elastic 7 Elastic constants have also been reported for a related material, dodecasil-3C, a silica clathrate which contained guest molecules, 8 but in general there is a dearth of elastic data for these open-framework silicate structures. Here we report molecular simulation data which strongly suggest that in one of these previous reports an error exists in the ultrasound data reported for naturally occurring single crystals of chlorosodalite.We have used the molecular modeling package Cerius 2 v. 4.8.1 ͑Accelrys, San Diego, CA͒, which allows the implementation of a variety of force fields, to simulate the atomic structure of chlorosodalite ͑cubic, P43n, a = 8.882 Å͒. 9 This package has been widely used to simulate zeolite structures and their interaction with guest molecules. [10][11][12][13] The energy expressions E were set up using parameters from the consistent valence force field ͑CVFF͒ force field 14 and nonbond terms were added using the Ewald summation technique. The minimum energy configurations were derived by minimizing the potential energy a...

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8.1.6.4 Sodalite, cancrinite, and leifite groups of silicates

Burzo

2011

Tectosilicates

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Sodalite, Na₄Si₃Al₃O₁₂Cl: structure and ionic mobility at high temperatures by neutron diffraction

Cited by 34 publications

References 15 publications

Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements

Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements

On the elastic constants of the zeolite chlorosodalite

8.1.6.4 Sodalite, cancrinite, and leifite groups of silicates

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