Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part II [1]. Analysis of the Inorganic Crystal Structure Database (ICSD)

Baburin, Igor A.; Блатов, В. А.; Carlucci, Lucia; Ciani, Gíanfranco; Proserpio, Davide M.

doi:10.1016/j.jssc.2005.05.029

Cited by 336 publications

(152 citation statements)

References 69 publications

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“…A further possibility should also be mentioned, networks may interpenetrate forming two or more interwoven but non-connected nets in the structure, a common feature for coordination networks [47][48][49].…”

Section: Possible Allotropes Based On Topology Considerationsmentioning

confidence: 99%

“…Thus the bond stretching, bending and torsion potentials are well-known and even van der Waals interactions can be included. Alternatively these structures can be used as convenient starting points for more elaborate calculations.A further possibility should also be mentioned, networks may interpenetrate forming two or more interwoven but non-connected nets in the structure, a common feature for coordination networks [47][48][49]. …”

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confidence: 99%

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Network topology approach to new allotropes of the group 14 elements

Öhrström¹,

O’Keeffe²

2013

Zeitschrift für Kristallographie - Crystalline Materials

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Abstract. The network topology approach has been a major driving force in the search for new metal-organic frameworks and coordination networks. In this work we demonstrate how this method not only generated the recently described "T12" allotrope of the group 14 elements, identical to the cdp topology found in the structure of CdP 2 , but also a number of other candidate structures for polymorphs of these network-forming elements. Data on such network structures have been compiled since the 1950's and is readily accessible through several internet based systems. The usefulness of topology for the classification of these allotropes is emphasised. From metal-organic frameworks to the pure elementsIt is obvious that not all chemical compounds are created equal; some are clearly more equal than others. We are especially intrigued it appears, by new forms of the group 14 elements. This is partly due to the technological importance of these materials, for example the promising applications of graphene and the use of silicon and germanium in semiconductors. But it is also due to a fascination with finding new forms of an element know to man since ancient times. Recently a new tetragonal allotrope of the group 14 elements, the T12 phase, was reported. This allotrope was proposed based on elaborate computational methods, accounting for some experimental results in synthesized metastable phases [1]. It occurred to us that purely geometrical considerations of possible network topologies, as pioneered by Wells [2][3] For Metal-Organic Frameworks, Coordination Networks and related areas of crystal engineering this method has been immensely successful in several respects. It has been used to reduce seemingly complicated structures in molecular magnetism and hydrogen bonded self-assembly to graspable entities significantly enhancing the understanding of the structure [6][7][8][9], to clarify the intermolecular forces acting within a crystal in hydrogen bonded systems [10], to identify non-obvious relationships between different MOFs [11], and to act as blueprints for the synthesis of new materials [12][13].Finally, and more pointedly for the subject of this communication, is that the topology approach significantly narrows down possible structures of a new material, given that the starting materials contain the appropriate parts for secondary building units (SBUs) of a distinct topology. For compound classes where single crystals of good quality can routinely be obtained this may not be of great importance, but it has been used to great advantage to obtain atomic resolution structures from powder diffraction data for covalent organic frameworks [14]. Another field where it is conspicuously difficult to obtain good crystals is, of course, the everlasting search for new allotropes of the pure elements, frequently obtained under nonstandard conditions. Network analysis of the Si T12 allotropeIndeed, it was a five minutes procedure, using the program Systre [15], to identify the Si T12 allotrope with the network topology know as ...

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Section: Possible Allotropes Based On Topology Considerationsmentioning

confidence: 99%

mentioning

confidence: 99%

Network topology approach to new allotropes of the group 14 elements

Öhrström¹,

O’Keeffe²

2013

Zeitschrift für Kristallographie - Crystalline Materials

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“…Just after a year, O'Keeffe and coworkers [21] published the statistics for 774 valence-bonded single nets in MOFs with the same sequence of the first three leaders. In the next 4 years, the crystal structure topologies in organic, inorganic, and metal-organic compounds were systematically investigated [ [22][23][24][25][26]48]; most results of these studies are collected in the TTO databases. Thus, in valence-bonded interpenetrated inorganic and MOFs as well as in single MOFs, the leaders are dia-pcu-srs; in organic molecular crystals with hydrogen-bonded single networks, the results are similar (dia-pcu-sxd-hex) as well as for hydrogen-bonded coordination compounds (pcu-bcu-hex-dia).…”

Section: Current Results On Nets Abundancementioning

confidence: 99%

“…Possible types of interpenetration of homogeneous sphere packings were derived in Ref. [11]; the (10 3 classes of interpenetration were considered [20,22] in relation to types of symmetry operations relating the nets in the array. An efficient way to find crystallochemically important nets and to generate new ones is to search for subnets of known nets.…”

Section: The Types Of Periodic Nets Important For Crystal Structure Pmentioning

confidence: 99%

“…Secondly, net abundance and taxonomy were intensively explored in Refs. [20][21][22][23][24][25][26]. To solve the emerging problems, novel computer algorithms [5,16,19,27,28], program packages [6,19,27], and electronic databases [19,27,29] were developed that allowed to comprehensively analyze the topological motifs through hundred thousands of crystal structures.…”

Section: Introductionmentioning

confidence: 99%

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Periodic‐Graph Approaches in Crystal Structure Prediction

Блатов

Proserpio

2010

Modern Methods of Crystal Structure Prediction

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Recent Advances in Porous Coordination Polymers

Amuneke‐Nze

Zhang

et al. 2014

Encyclopedia of Polymer Science and Technology

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elements that naturally combined into a fixed morphologies leading to higher order structures with defined porosity and topology (40-42).Crystal Engineering. In addition to metallosupramolecular chemistry, there is also crystal engineering, which contributes to parts of the solid state aspect of supramolecular chemistry. Crystal engineering has also been a vital component for the growing comprehension of coordination polymers. Since, it aims to purposefully create novel compounds though the comprehension of the packing tendencies of various molecules; it can be exploited to engineer coordination materials (43)(44)(45)(46). This field's significance is based on the bulk properties displayed by large complexes, which are fundamentally a consequence of the default arrangements of molecular elements that dictate the specific function of the material or system (47-50). The main idea is that the study of the molecular packing tendencies of a system can then impart an understanding about the macroscopic properties of that system. Moreover, the crystal engineer hopes to properly utilize and understand interactions such as van der Waals forces, hydrogen bonding, π-interaction, coordination bonding, and halogen bonding (51). Considering the depth of the possible interactions in a theoretically engineered complex, there can exist elements of synergy when using each in a simultaneous fashion. With MOFs and PCPs, this precise interaction control in network formation is important to consider for building block components (52).

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Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part II [1]. Analysis of the Inorganic Crystal Structure Database (ICSD)

Cited by 336 publications

References 69 publications

Network topology approach to new allotropes of the group 14 elements

Network topology approach to new allotropes of the group 14 elements

Periodic‐Graph Approaches in Crystal Structure Prediction

Recent Advances in Porous Coordination Polymers

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