VOIDS, ELECTRONS, AND HIERARCHICAL ORDER IN INORGANIC COMPOUNDS. Reinhard Nesper, Lab. of Inorganic Chemistry, ETHZ, Universitatstr. 6, CH-8092 Zurich, Switzerland

Quick access to inorganic structure data bases does not only allow for a fast generation of different structure models, but consecutively to analyse interactively the structures in terms of geometrical, electrostatic, and quantum mechanical means.

Using hitherto available analytical tools consistency checks of retrieved structures e.g., space filling criteria (localization of voids [1]), site potentials, and electronic properties (electron localization function [2]) can easily be generated and together with the geometrical information be displayed.

Experimental data (e.g. electron densities) and symmetry representations (periodic nodal surfaces, PNS [3]) may be added to yield deeper understanding of structure property relations. Relations between PNS and structures as well as hierarchical structure series [4] may effectively be analysed by combined use of data bases and sophisticated 3D grafics.

Selected examples are given in the paper.

Literature

[1] R. Nesper, Angew. Chem. 103 (1991) 805, Angew. Chem. Int. Ed. Engl. 30 (1991) 789

[2] A.D. Becke, K.B. Edgecombe, J. Chem. Phys. 92 (1990) 5397; A. Savin, A.D. Becke, J. Flad, R. Nesper, H. Preuss, H.G. v.Schnering, Angew. Chem. 103 (1991) 409, Angew. Chem. Int. Ed. Engl. 30 (1991) 409; U. Haussermann, S. Wengert, P. Hoffmann, A. Savin, O. Jepsen, R. Nesper, Angew. Chem. 106 (1994) 2147, Angew. Chem. Int. Ed. Engl. 33 (1994) 2069; U. Haussermann, S. Wengert, R. Nesper, Angew. Chem. 106 (1994) 2150, Angew. Chem. Int. Ed. Engl. 33 (1994) 2069; T. Fassler, U. Haussermann, R. Nesper, Chem. Eur. J. 1 (1995) 625

[3] R. Nesper, H.G. v.Schnering, Angew. Chem. 98 (1986) 111, Angew. Chem. Int. Ed. Engl. 25 (1986) 110; H.G. v.Schnering, R. Nesper, Z. Phys. B. 83 (1991) 407

[4] W. Carillo-Cabrera, N. Caroca-Canales, H.G. von Schnering, Z. anorg. allg. Chem. 620 (1994) 247; R. Nesper, K. Vogel, P.E. Blochl; Angew. Chem. 105 (1993) 786; Angew. Chem. Int. Ed. Engl. 32 (1993) 701.