ICSDv ©WendelinDetemple/FIZ Karlsruhe

ICSD OFFERS• All important crystal structure data, including
unit cell, space group, complete atomic parameters, site occupation, Wyckoff symbols, ANX
formula, mineral name/group, etc.
• Simulation of powder diffraction data
• Structure types as a sophisticatedclassification scheme

FIZ Karlsruhe• Theoretical structures that can serve as abasis for developing new materials• Keywords providing information about material
properties, applications, and methodology• Abstracts for a quicker grasp of the article
contentACCESS TO ICSD – OPTIONS TAILORED TO
YOUR NEEDS

MORE INFORMATION
www.fiz-karlsruhe.de/en/icsd

ICSD
RELIABLE CRYSTALSTRUCTURE DATA

Customers may choose the way of accessing ICSD
data which best suits their needs:• ICSD Web: our web portal athttps://icsd.fiz-karlsruhe.de

FIZ Karlsruhe provides the scientificand the industrial community withICSD (Inorganic Crystal Structure
Database), the world‘s largest
database for completely determinedinorganic crystal structures.

• ICSD Desktop: a Windows-based PC version.
Typically used for local installations withinsmaller research groups• ICSD Intranet: in-house solution for easy
integration into corporate intranets

FIZ Karlsruhe – Leibniz-Institut für Informationsinfrastruktur GmbH
Hermann-von-Helmholtz-Platz 1 · 76344 Eggenstein-Leopoldshafen · Germany
Phone: +49 7247 808-555 · helpdesk@fiz-karlsruhe.de · www.fiz-karlsruhe.deMarch 2019

Reliable crystal structure data of high quality play
an important part in optimizing the developmentof new materials which foster innovation in variousareas. Crystallographic data can serve to explain
and predict material properties. Therefore, materials
scientists are dependent on evaluated crystal structure data.
The ICSD data, comprising more than 200,000
peer-reviewed entries dating back to 1913, are ofexcellent quality. Only data which have passed
thorough quality checks are included. About 7,000
structures are recorded annually and existing structures are regularly revised, corrected and updated.

NEW FIELDS OF APPLICATIONThis is why the scope of ICSD has been recentlyextended to organometallic structures. We now include pure inorganic structures plus organometallicstructures where material properties are available
or where inorganic applications are known. Biotechnological, medical or pharmaceutical contents arestill not included.

• Sum formula, linearized sum formula• Compound name, name segments• Elements, periodic groups, element countPredictionof structuresandmaterial
properties• Text searches in abstracts• Keywords for applications and material
properties

THEORETICAL STRUCTURESICSDORGANOMETALLIC STRUCTURES

Recent advances in chemistry show that the distinction between inorganic and organic structures has
become vague. This becomes more obvious in research areas on, for example, zeolites, catalysts,batteries, or gas storage systems.

• Group search for organometallic compounds

Developmentandoptimizationof materials

Furtherdevelopmentof methods

We offer the following search functionalities:

Search forindividualstuctures

One can already observe a strong tendency toshift materials research from the traditional
synthesis-oriented approach to a more theoryoriented approach. Especially crystal structure
predictions become more and more reliable.
Aids forqualitative
andquantitative
analysis

TRADITIONAL APPLICATION

Therefore, FIZ Karlsruhe has already started to include theoretically calculated structures together
with available material properties into the ICSD.
This extends the typical use cases of ICSD to moredata-mining based applications.
We offer some special search functionalities fortheoretical structures:• Group search for theoretical structures• Calculation methods• Technical details