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Metastructures: homeomorphisms between complex inorganic structures and three-dimensional nets.

Schindler¹, Hawthorne, Baur

¹Department of Geological Sciences, University of Manitoba, Winnipeg, Manitoba, Canada R3T 2N2. schindl0@cc.umanitoba.ca

Acta Crystallographica. Section B, Structural Science

|August 6, 2000

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We introduce a new method to classify complex chemical structures using nets and their corresponding homeomorphic structures. This approach effectively categorizes both simple and intricate microporous frameworks.

Area of Science:

Materials Science
Crystallography
Chemistry

Background:

Current methods for classifying complex structures are limited.
A need exists for a unified approach to describe diverse structural families.

Purpose of the Study:

To propose a generalizable framework for classifying chemical nets and structures.
To extend the concept of coordination number to include coordinating groups.

Main Methods:

Representing stereochemically significant groups as vertices and linkages as edges.
Utilizing homeomorphism to relate simple nets to complex structures (metastructures).
Visualizing coordination by connecting centers of connected atoms/groups.

Main Results:

Related Experiment Videos

A single net can represent a family of homeomorphic structures.
Complex structures are termed 'metastructures' and referred to as 'alpha structures'.
Demonstrated classification of an open complex framework (alpha-NbO type) using the proposed method.

Conclusions:

The proposed approach provides a hierarchical classification for simple and complex microporous structures.
This method offers a systematic way to understand and categorize diverse chemical architectures.