Topology of polyhedral clathrate frameworks. 2. Frameworks constructed of polyhedral stories

Kosyakov, V. I.

doi:10.1007/bf02578577

Cited by 5 publications

(3 citation statements)

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“…The methods of generating intermetallic structures proposed by Frank and Kasper [70,71] could be applicable to the derivation of layered clathrate hydrate structures. Similar approaches relying on the stratified (planar-net) representation of polyhedral clathrate frameworks were developed by us in [66,67] and successfully applied in [67,72] to derive tetrahedral water frameworks built up of Allen polyhedra.…”

Section: Approaches To Modeling Tetrahedral Framework With Polyhedramentioning

confidence: 97%

“…The approaches applied are similar to the algorithms suggested by us previously for the construction of the polyhedral clathrate frameworks, which are based on their layer-by-layer (plane-net) representation [66,67]. It is clear that any layered SST may be represented as a stacking of symmetrically equivalent polyhedral layers (self-complementary layers).…”

Section: 'Manual' Generation Of Tetrahedral Framework As Layered Pacmentioning

confidence: 98%

“…There is a particular interest in four-connected networks generated by space-fillings polyhedra having only penta-and hexagonal faces [65][66][67][68]. Such structures include CS I, CS II, and a number of other clathrate hydrate structures [1][2][3] built up of the Allen polyhedra being main polyhedral cages of clathrate hydrates: 5 12 (pentagonal dodecahedron, D cavity), 5 12 6 2 (T cavity), 5 12 6 3 (P cavity), and 5 12 6 4 (H cavity) [69].…”

Section: Approaches To Modeling Tetrahedral Framework With Polyhedramentioning

confidence: 99%

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Phase formation and structure of high-pressure gas hydrates and modeling of tetrahedral frameworks with uniform polyhedral cavities

Komarov

Солодовников

Грачев

et al. 2007

Crystallography Reviews

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2007) Phase formation and structure of highpressure gas hydrates and modeling of tetrahedral frameworks with uniform polyhedral cavities, Crystallography Reviews, 13:4, 257-297, During the last decade, a number of high-pressure gas hydrates have been prepared and structurally characterized. One of the most interesting results obtained is the formation of compounds having tetrahedral water frameworks with uniform polyhedral cavities (e.g., clathrates THF Á 6H 2 O and 2Ar Á 6H 2 O), unprecedented among ambient pressure hydrates. In order to predict, reveal and perform effective investigations of such gas hydrates at high pressures it is plausible to know all possible tetrahedral frameworks of this kind. The solution of this problem demands to elaborate methods of a topological design of the tetrahedral frameworks represented as space-filling packings of uniform polyhedra with trivalent vertices (simple polyhedra). There are two related approaches to solve this problem: tiling of 3D space into symmetrically equal polyhedra (stereohedra) and generation of periodic four-connected nets. At present, the complete set of tetrahedral frameworks built of uniform simple 14-hedra (23 packings) was obtained and more than 800 frameworks were constructed from larger simple stereohedra. This article gives a discussion of structural and energetic characteristics of the frameworks generated, as well as the possibilities of using these results for interpretation of experimental structural data and a deliberate synthesis of clathrate compounds possessing new structures. Experimental and theoretical data show a high probability of finding a whole series of novel high-pressure gas hydrates with the tetrahedral water frameworks built of simple stereohedra. Of these, the most probable structures are those with 14-hedral cavities, these structures having the stoichiometry of six water molecules per cavity. In our opinion, the formation of such hydrates could be expected for guest molecules with van der Waals diameters from 5.8 to 7.2 Å . However, these hydrates cannot be excluded for substantially smaller guests as well, provided that the water framework cavities include two guest molecules. Packing polymorphism (different space filling arrangements of the same stereohedron) revealed in the search for tilings of 3D space into stereohedra offers experimental discovery of this phenomenon, which can be promoted by such delicate effects as the guestguest interaction. The set of the derived water frameworks as stereohedra space-fillings gives opportunities to select starting structure models in the course of a diffraction study of polycrystalline high-pressure gas hydrate samples.

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Section: Approaches To Modeling Tetrahedral Framework With Polyhedramentioning

confidence: 97%

Section: 'Manual' Generation Of Tetrahedral Framework As Layered Pacmentioning

confidence: 98%

Section: Approaches To Modeling Tetrahedral Framework With Polyhedramentioning

confidence: 99%

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Phase formation and structure of high-pressure gas hydrates and modeling of tetrahedral frameworks with uniform polyhedral cavities

Komarov

Солодовников

Грачев

et al. 2007

Crystallography Reviews

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1-15 Introduction

Smith¹

Landolt-Börnstein - Group IV Physical Chemistry

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Acknowledgements

Smith¹

Landolt-Börnstein - Group IV Physical Chemistry

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Topology of polyhedral clathrate frameworks. 2. Frameworks constructed of polyhedral stories

Cited by 5 publications

References 14 publications

Phase formation and structure of high-pressure gas hydrates and modeling of tetrahedral frameworks with uniform polyhedral cavities

Phase formation and structure of high-pressure gas hydrates and modeling of tetrahedral frameworks with uniform polyhedral cavities

1-15 Introduction

Acknowledgements

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