Online Resources

Solid-state NMR Spectroscopy

Website: Alexej Jerschow, NYU

Data: NMR Nomenclature. Nuclear Spin Properties and Conventions for Chemical Shifts

Robin K. Harris, Edwin D. Becker, Sonia M. Cabral De Menezes, Robin Goodfellow & Pierre Granger

Pure and Applied Chemistry 2001, 73, 1795–1818.

Website: Klaus Eichele, Eberhard Karls; Universität Tübingen

Website: V. Macho, L. Brombacher, R. Graf and H.W. Spiess; MPI for Polymer Research Mainz

Diffraction and Crystallography

Lawrence Berkeley National Laboratory

Argonne National Laboratory

This calculator estimates capillary sample absorption for transmission geometry (Debye–Scherrer) powder X-ray diffraction measurements.

Created by Robert B. Von Dreele, Matthew R. Suchomel and Brian H. Toby

National Institute of Standards and Technology

Otterbein College

Created by Dean Johnston

University College London

Created by Jeremy Cockcroft

References: Crystallography online: Bilbao Crystallographic Server

M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor & A. Kirov

Bulgarian Chemical Communications 2011, 43, 183–197.


M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov & H. Wondratschek

Bilbao Crystallographic Server I: Databases and crystallographic computing programs

Zeitschrift für Kristallographie 2006, 221, 15–27.


M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato & H. Wondratschek

Bilbao Crystallographic Server II: Representations of crystallographic point groups and space groups

Acta Crystallographica 2006, A62, 115–128.

Reference: PASCal: a principal axis strain calculator for thermal expansion and compressibility determination

Matthew J. Cliffe & Andrew L. Goodwin

Journal of Applied Crystallography 2012, 45, 1321–1329.

John W. Anthony, Richard A. Bideaux, Kenneth W. Bladh & Monte C. Nichols, Eds., Handbook of Mineralogy, Mineralogical Society of America, Chantilly, VA 20151-1110, USA

4529 PDFs describing nearly every known mineral with crystal chemical data, etymology, localities, and references.

Structure Databases

Reference: Recent developments in the Inorganic Crystal Structure Database: Theoretical Crystal Structure Data and Related Features

D. Zagorac, H. Müller, S. Ruehl, J. Zagorac, S. Rehme

Journal of Applied Crystallography 2019, 52, 918–925.

References: Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

James E. Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig & Chris Wolverton

Journal of the Minerals, Metals & Materials Society 2013, 65, 1501–1509.


The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Scott Kirklin, James E. Saal, Bryce Meredig, Alex Thompson, Jeff W. Doak, Muratahan Aykol, Stephan Rühl & Chris Wolverton

npj Computational Materials 2015, 1, 15010.

Reference: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder & Kristin A. Persson

APL Materials 2013, 1, 011002.

Physical Properties