NIST/FIZ-KARLSRUHE PARTNERSHIP TO IMPROVE THE INORGANIC CRYSTAL STRUCTURE DATABASE FOR MATERIALS RESEARCH.

The materials research community uses crystallo-graphic data models on a daily basis to visualize, explain, and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. Recently, the Fach-informationszentrum (FIZ) Karlsruhe and NIST have agreed to develop and enhance the Inorganic Crystal Structure Database (ICSD) on a continuing basis. The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 50 000 entries and covering the literature from 1915 through the present. Work under the FIZ/NIST partnership has focused on modernizing and evaluating the ICSD. The database structure has been completely re-designed, the data converted and loaded into a relational database management system, and scientific application modules were created to analyze the results of database searches. A major effort has been m ade to create a Windows-based PC product for the ICSD, which is nearing completion. This product is tabular in design, allows for searching in five general categories of chemistry, crystal data, reduced cell, symmetry, and reference data, and includes enhanced features for the characterization of materials based on lattice and chemistry search modules, and three-dimensional visualization and powder pattern simulation of inorganic structures.