International
Tables for
Crystallography
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.7, p. 316

Section 3.7.5.1. General information

J. A. Kaduka,b,c*

aDepartment of Chemistry, Illinois Institute of Technology, 3101 South Dearborn Street, Chicago, IL 60616, USA,bDepartment of Physics, North Central College, 131 South Loomis Street, Naperville, IL 60540, USA, and cPoly Crystallography Inc., 423 East Chicago Avenue, Naperville, IL 60540, USA
Correspondence e-mail: kaduk@polycrystallography.com

3.7.5.1. General information

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The Pearson's Crystal Data database (PCD; Villars & Cenzual, 2013[link]) is an outgrowth of the (Linus) Pauling File (LPF; Villars et al., 1998[link]; http://www.paulingfile.com ), which was designed to combine crystal structures, phase diagrams and physical properties under the same computer framework to form a tool useful for materials design. PCD is the result of a collaboration between Material Phases Data Systems (Vitznau, Switzerland) and ASM International (Materials Park, Ohio, USA). The retrieval software was developed by Crystal Impact (Bonn, Germany). As suggested by the name, Pearson's Crystal Data is a follow-up product to Pearson's Handbook: Crystallographic Data for Intermetallic Phases (Villars & Calvert, 1985[link], 1991[link]; Villars, 1997[link]). However, in contrast to the latter, it also covers oxides and halides, which represent about 80% of the compounds with more than four chemical elements.

The 2016/2017 release of Pearson's Crystal Data contains more than 288 000 data sets for more than 165 300 different chemical formulae, representing over 53 000 distinct chemical systems. To achieve this, the editors have processed over 93 500 original publications; recent literature is surveyed in a cover-to-cover approach, including about 250 journal titles. Over 153 000 database entries contain refined atom coordinates, as well as isotropic and/or anisotropic displacement parameters when published, whereas more than 72 000 data sets contain atom coordinates corresponding to the structure prototype assigned by the authors of the original publication or by the database editors. Approximately 15 000 data sets contain only crystallographic data such as the lattice parameters and possibly a space group.

When available in the original publications, each data set contains comprehensive information on the sample-preparation and experimental procedure, as well as on the stability of the phase with respect to temperature, pressure and composition. The presence of plots (cell parameters or diffraction patterns) in the original paper is indicated, and over 30 000 descriptions of the variation of the cell parameters as a function of temperature, pressure or composition are proposed. Roughly 18 300 experimental diffraction patterns are reported.

The Linus Pauling File was designed as a phase-oriented, fully relational database system. This required the creation of a `distinct phases' table, with internal links between the three parts of the database. In practice, this means that the senior editors have evaluated the distinct phases existing in the system for every chemical system using all information available in the LPF. Each structure entry in Pearson's Crystal Data has been linked to such a distinct phase, which allows a rapid overview of a particular chemical system.

References

Villars, P. (1997). Pearson's Desk Edition, Vols. 1–2. Materials Park: ASM International.Google Scholar
Villars, P. & Calvert, L. D. (1985). Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 1st Ed., Vols. 1–3. Materials Park: ASM International.Google Scholar
Villars, P. & Calvert, L. D. (1991). Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd Ed., Vols. 1–4. Materials Park: ASM International.Google Scholar
Villars, P. & Cenzual, K. (2013). Pearson's Crystal Data: Crystal Structure Database for Inorganic Compounds (CD-ROM). Materials Park: ASM International.Google Scholar
Villars, P., Onodera, N. & Iwata, S. (1998). The Linus Pauling File (LPF) and its application to materials design. J. Alloys Compd, 279, 1–7.Google Scholar








































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