Kikiktagruk Inupiat Corporation
Location
Gaithersburg, MD | United States
Job description
Title: Crystallographer Scientist
Location: Gaithersburg, MD
Status: Full-Time (On-Site)
Position Summary:
The National Institute of Standards and Technology (NIST), Standard Reference Database 84 (Inorganic Crystal Structure Database, ICSD) is a comprehensive collection of crystal structure data of inorganic compounds containing about 200,000 entries and covering the literature from 1913. Crystallographic data stored in the ICSD describes the infinite set of atomic configuration points that each crystalline material has in a 3-dimensional space. The ICSD database has been widely used for reconstruction of the crystal structures to do phase identification and scientific computations, such as X-ray/ electron/ neutron diffraction simulation, first principle calculation, etc.
Many of the scientific applications involve, to various degrees, the non-trivial task of structure comparison for identification, association, or cross checking of structural models. A hierarchy of nomenclature was proposed to define inorganic Structure Types to the different degrees of similarity between structures (isopointal, isoconfigurational, crystal-chemically isotypic, etc.) 1• Based on proposed criteria of isoconfigurational structures, the ICSD has been implementing a Structure Type classification to form subsets that have comparable crystallographic point configuration and geometrical relationships.
The process is done by selecting structures from the database that can form a set based on a series of criteria (space group numbers / symbols, Wyckoff, Pearson's symbols, ANX formula, c/a ratio, beta ranges, etc.), and assigning each set with a formula and a "prototype" representation2. These assignments have been done manually by experts in the field for each individual compound.
Structure Types provide database users one way to find compounds of interest in the database that are comparable to each other. However, these subsets are discrete, exclusive clusters, created arbitrarily with regard to their chemical/geometrical/physical interrelationships. The differentiation and possible connection of the Structure Types are not readily measurable. At the same time, because the transition between different structures could have no clear boundary, the choice of exclusive representations from a continuous range could miss the recognition of similarity around the boundary definitions.
Over the past decades, multiple lists of Structure Types, in databases or handbooks, have been created by experts doing critical evaluations on different kinds of data sets. In addition, there are domain-specific nomenclatures and systems of representative types used in publications within different research fields. These definitions fall short of providing a consistent systematic framework for implementation and were developed with more specific needs in certain structural, physical, chemical, and engineering properties. With the comprehensiveness of its inorganic crystal structure collection, NIST SRD84 ICSD provides a unique platform for a generalized systematic approach to model, compare and define Structure Types. The Structure Type enhancements proposed herein should prove to the benefit of all users.
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