Use of the Inorganic Crystal Structure Database as a problem solving tool

Area of Science:

• Crystallography and Materials Science
• Computational Chemistry
• Inorganic Chemistry

Background:

• The Inorganic Crystal Structure Database (ICSD) is a valuable resource for materials scientists.
• Determining crystal structures of new compounds is crucial for understanding their properties.
• Analogy-based structure determination can accelerate materials discovery.

Purpose of the Study:

• To showcase the practical application of the ICSD for solving crystal structure problems.
• To identify structural models for novel inorganic compounds using database searches.
• To investigate hydrogen atom positions and bonding in selected crystal structures using quantum-chemical calculations.

Main Methods:

• Utilized the Inorganic Crystal Structure Database (ICSD) for structure retrieval based on chemical composition and cell parameters.
• Employed formula type and chemistry-based searches to locate suitable structural models.
• Performed quantum-chemical calculations to refine hydrogen atom positions and analyze hydrogen bonding.

Main Results:

• Successfully identified structural models for (NH4)Fe(CO3)(OH)2, an aluminum sulfate hydrate, and several magnesium chloride hydrates (MgCl2(H2O)4, MgCl2(H2O)2, MgCl2(H2O)) using ICSD.
• Located an isostructural chromium compound for the aluminum sulfate hydrate by searching formula types.
• Quantum-chemical calculations provided detailed insights into hydrogen bonding networks within the studied structures.

Conclusions:

• The ICSD is an effective tool for analogy-based crystal structure determination and practical problem-solving in inorganic chemistry.
• Combined database searching strategies (chemistry, formula type, cell parameters) enable efficient identification of structural analogs.
• Quantum-chemical calculations are essential for a comprehensive understanding of hydrogen bonding in crystalline materials.