Research Guides: Chemistry: Crystallography

Cambridge Structural Database System

Cambridge Structural Database System

CSD is a repository for small-molecule organic and metal-organic crystal structures compiled from the published literature and directly deposited data. It is maintained by the Cambridge Crystallographic Data Centre. As of 2018, it contained more than 918,000 entries obtained from x-ray and neutron diffraction. Approximately 50,000 new entries are added each year.

CSD is installed on a workstation on the first floor in the Engineering & Science Library. A second copy is available in the Chemistry Department in Chernoff Hall.

Online Crystallography Resources

Access Structures
Access Structures is a free service that provides access to structures compiled by the Cambridge Crystallographic Data Centre (CCDC) and FIZ Karlsruhe – Leibniz Institute for Information Infrastructure (FIZ Karlsruhe).
American Mineralogist Crystal Structure Database
This database provides access to crystal structure data published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected data sets from other journals.
ASM Alloy Phase Diagram Database
This database contains 40,300 binary and ternary alloy phase diagrams from over 9,000 systems. It is part of ASM Materials Information which includes the ASM Alloy Center Online and the ASM Handbooks Online.
Atlas of Surface Structures
This e-book contains crystallographic information on 600 surface structures from the NIST Surface Structure Database.
Bilbao Crystallographic Server
Crystallographic Space Group Diagrams and Tables
This "hypertext book" contains useful reference data on space groups.
Crystallography Open Database
The COD is an open-access collection of crystal structures of organic, inorganic, metal-organics compounds and minerals (excluding biopolymers).
Database of Zeolite Structures
This database provides access to zeolite structures approved by the Structure Commission of the International Zeolite Association.
DECOR - Database of Educational Crystallographic Online Resources
A resource for sharing educational materials developed by researchers at Temple University and hosted by CCDC.
Handbook of Inorganic Substances (2016)
This handbook is a comprehensive compilation of presently defined crystallographically identified inorganic substances. The data was compiled by the editorial team of the PAULING File Project.
Inorganic Crystal Structure Database (via Access Structures)
ICSD, which is produced by FIZ Karlsruhe, contains data on inorganic and intermetallic structures. The library does not subscribe to ICSD. However, ICSD records can now be searched in Access Structures, a free service supported by Fiz Karlsruhe and the Cambridge Crystallographic Data Centre (CCDC).
Inorganic Material Database (IMD)
Maintained by the National Institute for Materials Science (NIMS) in Japan, IMD covers basic crystal structure, x-ray diffraction, property and phase diagram data of inorganic and metallic materials published in literature sources.
Materials Project
This open access database of inorganic compounds has computed information on known and predicted materials and powerful analysis tools.
Mindat.org
Mindat provides access to crystallographic, x-ray powder diffraction and property data on thousands of minerals.
Mineralogy Database
A database of 4,714 individual mineral species with links and images. Available data for each mineral includes crystallography, crystal structures, and X-Ray powder diffraction.
NIST High Temperature Superconducting Materials Database
This database provides evaluated thermal, mechanical, and superconducting property data for oxide superconductors.
NIST Inorganic Crystal Structure Database (ICSD)
NIST ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 210,000 entries. It is produced by the National Institute of Standards and Technology (NIST). Queen's does not subscribe to ICSD but users may register for a 30-day free trial.
NIST Structural Ceramics Database
This database provides evaluated materials property data for a wide range of advanced ceramics known variously as structural ceramics, engineering ceramics, and fine ceramics.
Protein Data Bank
The PDB is a repository for data, including crystallographic data, on biological macromolecules.
Reciprocal Net
A crystallography research network and database of crystallographic data for common compounds.

Print Crystallography Resources

Atlas of Crystal Structure Types for Intermetallic Phases
This is a companion set to Pearson's Handbook (below). It contains 2-D and 3-D drawings of structure types, histograms of surrounding atoms, and coordination polyhedrons.
Binary Alloy Phase Diagrams, 2nd ed.
This 3-volume set contains data for 3,000 binary systems.
Binary Phase Diagrams Handbook.
Crystal Structures, 2nd ed.
This 6-volume set contains descriptions of atomic positions and x-ray measurements of various crystal types. Vols. 1-4 cover elements and inorganics; vol. 5 covers aliphatic compounds; and vol. 6: covers benzene derivatives.
Handbook of Ternary Alloy Phase Diagrams
This 10-volume set contains information on 7,380 ternary systems.
Engineering & Science Library: Reference TN690 .V493 1995t
International Tables for Crystallography, 2nd ed.
This set of handbooks published for the International Union of Crystallography provides authoritative reference text and tables. The library has the following volumes.
Vol. A - Space-group symmetry
Vol. A1 - Symmetry relations between space groups
Vol. C - Mathematical, chemical, and physical tables
Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed.
This 4-volume set contains more than 50,000 phase entries (unary, binary, ternary, etc.). Location: Reference TN690.4 .P43 1991.
Powder Diffraction File
PDF contains numeric X-ray diffraction data for solids. The library owns sets 1-30 for inorganics, sets 1-34 for organics, and sets 37-39, which cover organics and inorganics.
Structure Reports
This annual series indexed structures disclosed in the literature. In 1965 the series split into two sections, A (metals and inorganics) and B (organics).