The Geometrical Basis of Crystal Chemistry

Arizona State University, Scottsdale AZ

Investigators

Abstract

This award by the Solid State Materials Chemistry program in the Division of Materials to Arizona State University is to study theoretical crystal chemistry. This award is a renewal of an earlier one work in developing geometrical basis of crystal chemistry and advances made in understanding the 3-periodic net that underlie crystal structures. The principle goal of this award is the development of a new subdiscipline in chemistry concerned with the taxonomy, geometry and topology of periodic structures, which are important to conventional, and liquid crystals, mesoporous materials etc. Special attention will be devoted to making these results available in a practically usable manner to facilitate the design and subsequent synthesis of materials for which there are pressing needs (e.g. for separations, and for the storage of light gases such as methane and hydrogen). The main components of this award will be: i) Extension of work on enumeration and identification of 3-periodic nets to include nets with vertices of different coordination, and nets with long links, and they included topological analysis of these structures and determination of their natural tilings and their dual structures; ii) Enumeration and study of dual tilings and catenated nets, including systematic study of polycatenated nets; iii) Development and elaboration of the Reticular Crystal Chemistry Structure resource which contains information relative to design and analysis of crystalline materials; and iv) Application of tiling theory to description of complex crystal structures, especially the currently enigmatic intermetallic phases. Elaboration and enhancement of the data base, Reticular Chemistry Structure Resources, is expected to be a significant open source for many researchers in the design of syntheses, and this data base could be used to develop a library of possible topologies for given combinations of secondary building units of two- and three-periodic nets and polyhedra. The Barrett Honors College program at Arizona State University is expected to continue to support the undergraduate research activities carried out under this project. In addition, the project is expected to continue to support a diverse group of students and scientists consisting of females and African-American, Hispanic-American and other groups.