Topological Crystal Chemistry

About the project

I. General problems of Crystal Chemistry

1. Atoms and interatomic interactions

Concept of an atom and interatomic interaction in a crystal
Atomic sizes
Strength of interatomic interaction
Classification of interatomic interaction types
Criteria of chemical bond

2. Topology of chemical bonds system

Theory of three-dimensional infinite graphs
Concept of isostructurality and isotypism and the levels of isotypism
Crystal chemistry classification of chemical compounds with the isotypism concept
Search for the genetic connection between crystal structures

3. Frequency of space groups

4. Crystal model as a packing of deformable spheres

Model of space covering in crystal chemistry
Structure of metals
14-neighbors rule
Criteria of the uniformity of crystal lattice and of atomic environment

5. Order and disorder in systems of many particles

Topological criteria of the short-range order
Topological criteria of the long-range order
Order and disorder in gases
Order and disorder in liquids and amorphous substances
Order and disorder in crystal structures
Order changing in a system of many particles during crystallization

II. Crystal chemistry of separate classes of compounds

1. Inorganic crystal chemistry

Crystal chemistry of elementary substances
Crystal chemistry of alkali and alkali-earth metals compounds
Crystal chemistry of oxygen- and fluorine-containing compounds of transition metals
Crystal chemistry of actinides compounds
Crystal chemistry of chalcogenides

2. Organic crystal chemistry

Topology of molecular packings
Intermolecular interactions with the participation of halogen atoms

3. Metal-organic crystal chemistry

Crystal chemistry and stereochemistry of pi-complexes of d- and f-elements

About the project

The given project pursues the following purposes:

1. Experimental substantiation of the stereoatomic model of crystal substance within the framework of which the atoms are modelled by easily deformable spheres or corresponding Voronoi - Dirihlet polyhedra, and the structure of a crystal represents a covering of space.

2. Elaboration of the methods of geometrical and topological crystal-chemistry analysis.

3. Analysis and generalization of crystal structure information using the stereoatomic model of a crystal.

The above list of problems, considered within the project, includes only those of them, on which concrete results (published or in process of publishing) have already been obtained. It assumes further expansion, first of all in the section 'Crystal chemistry of separate classes of compounds'.

Each problem in the list above assumes additional explanation, including:

- General description of a problem;

- Achieved (published) results;

- Developing present and prospective solutions within the given problem.

Due to the large size of the project, the preparation of materials on additional explanation of announced topics and questions will be carried out gradually. For up-to-date information concerning the project, please contact Prof. V. A. Blatov.

We invite all crystal chemists for their cooperation and feedback.

Head of the project

Prof. Victor N. Serezhkin

Scientific Editor

Prof. Vladislav A. Blatov

Inorganic Chemistry Chair Homepage

Last update: 16 February 2000