Pathfinder: Crystallography

Crystallographic Information

: Restricted to UT-Austin

: Recommended
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American Mineralogist Crystal Structure Database: Crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, and the European Journal of Mineralogy.
ASM Alloy Phase Diagrams: More than 28,000 binary and ternary phase diagrams and associated phase and crystal data for more than 6200 systems. More about phase diagrams
Bilbao Crystallographic Server: Free crystallographic programs and databases from the Materials Laboratory at the University of the Basque Country, Spain.
Cambridge Structural Database: The CSD is the principal repository for 3D crystal structures of organic and metal-organic compounds determined by X-ray and neutron diffraction. Structure data is drawn from the chemical literature and direct deposit. The WebCSD is a user-friendly search and display tool that is ideal for quick lookups, teaching, and occasional users.
Researchers who wish to install the more powerful software version of CSD on a campus computer may check out the disks in the Chemistry Library. The Cambridge Crystallographic Data Center site also has demos, tutorials, free software, and many links of interest to crystallographers.
Crystal Lattice Structures: 3D lattice structures of common crystals. Contains links to 254 structures in 90 of the 230 space groups. (U.S. Naval Research Laboratory)
Crystallography Open Database: Searchable open-access repository of crystal data, with CIF format output.
CRYSTMET: Commercial repository of data for metals, alloys, intermetallics, minerals. UT does not have a license.
Inorganic Crystal Structure Database: Information about the primary repository for data on inorganic and intermetallic structures. UT does not have a license to the ICSD.
International Centre for Diffraction Data: ICDD is a non-profit scientific organization dedicated to collecting, editing, publishing, and distributing powder diffraction data for the identification of crystalline materials. Some free content, including Advances in X-Ray Analysis (1996-2004). ICDD publishes the Powder Diffraction File (see below).
International Tables for Crystallography: The definitive reference work that provides "articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials. Emphasis is given to symmetry, diffraction methods and techniques of crystal structure determination, and the physical and chemical properties of crystals. Each volume also contains discussions of theory, practical explanations and examples, all of which are useful for teaching." Content is available both in interlinked HTML format and PDF.
Mineralogy Database: Contains 4,442 individual mineral species descriptions and an image library, arranged by crystal form, XRPD, element composition, Dana and Strunz classifications, etc.
Powder Diffraction File: UT does not site-license the PDF. UT-affiliated persons may ask in the library for details about access to the software system. Sets 1-30 of the PDF are available in print in the Chemistry Library.
Protein Data Bank: Repository for the processing and distribution of 3-D structure data of biological macromolecules determined by X-ray crystallography and NMR. The Research Collaboratory for Structural Bioinformatics is a non-profit collaboration between Rutgers, SDSC and NIST.
Reaxys: The Beilstein and Gmelin databases contain a great deal of crystallographic data drawn from the primary literature.
Reciprocal Net: An expansion of the Indiana University Molecular Structure Center's Crystal Data Server, designed to assist researchers who utilize crystallographic data. Searchable and browsable repository database of crystal data on common compounds.
Zeolite Structure Database: The database of the Structure Commission of the International Zeolite Association provides structural information on all zeolite structure types. This includes crystallographic data and drawings for all zeolite framework types, simulated powder patterns for representative materials and relevant references.

LITERATURE DATABASES

SciFinder

Online access to the Chemical Abstracts family of databases, including Chemical Abstracts (1907- ) and Registry. Search for crystallographic information for specific substances by doing a search on the substance's name or registry number, then limiting literature retrieval by "Crystal structure."

Inspec

Index covering extensively the literature of physics and electrical engineering.

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Atlas of crystal structure types for intermetallic phases.: TN 690.4 D33 1991 Engineering Library Reference, 4 vols.; Companion set to Pearson's Handbook (below), containing 2-D and 3-D drawings of structure types, histograms of surrounding atoms, and coordination polyhedrons.
Atlas of surface structures.: QD 506 A85 1994 Chemistry Reference, 2 vols.; Atomic position and substrate lattice information on 600 surface structures from the NIST Surface Structure Database.
Barker index of crystals.: QD 908 P6 Chemistry Stacks, 3 vols. in 7 (1951-65); Vol. 1= tetragonal, hexagonal, trigonal, orthorhombic systems; v. 2= monoclinic; v. 3= anorthic. Part 1 of each volume contains tables of classification angles, refractive indices, densities and melting points; part 2 contains the crystal descriptions. Based largely on Groth's Chemische Kristallographie.
Crystal data: determinative tables. 3rd ed.: QD 908 D663 Chemistry Reference; Series covers all crystallographic phases, excluding proteins. Entries are ordered within each system according to transformed values of a/b, c/a, or a, and include unit cell dimensions, space group, Z, densities, morphological and optical properties, and bibliographic information. Vols 1 and 3 cover organic and organometallic compounds for the literature up to 1984; vols 2 and 4 cover inorganics through 1969. Each volume has name and/or formula indexes.
Crystal structures. (Wyckoff): 2nd ed. 1963-71, 6 vols. in 7; QD 951 W82 1963 Chemistry Stacks; Considered a classic work in its field, this monograph contains descriptions of atomic positions and x-ray measurements of various crystal types, with literature references. Vols. 1-4: elements and inorganics; vol. 5: aliphatic compounds; vol. 6: benzene derivatives.
Dana's new mineralogy.: QE 372 D23 1997 Chemistry Reference; This classic handbook provides crystallographic data for thousands of minerals, arranged systematically.
Gmelin handbook of inorganic and organometallic chemistry.: 8th ed., 1918-98; Reference Stacks; This large systematic handbook series includes information on crystal structure and properties of inorganic and organometallic compounds. Volumes are arranged by chemical element. Consult the formula indexes to locate specific compounds.
International tables for crystallography.: QD 908 I56 Chemistry Reference, Stacks; Online version; This set of handbooks, published for the International Union of Crystallography, provides authoritative reference text and tables. The latest edition of each volume is shelved in the reference collection. Supersedes and revises the classic International Tables for X-Ray Crystallography.

Volume A: Space-group symmetry.
Volume B: Reciprocal space.
Volume C: Mathematical, chemical, and physical tables.
Volume D: Physical properties.
Volume E: Subperiodic groups.
Volume F: Crystallography of biological macromolecules.
Volume G: Definition and exchange of crystallographic data.
Landolt-Börnstein.: Reference Stacks; This major handbook source is the most comprehensive printed compilation of numerical data in the physical sciences. Vol. I, Part 4 of the 6th edition (base set) and Group III of the New Series cover structure and properties of solid state materials and crystals in particular. Consult the small index volume as a shortcut into the volumes.
Molecular structures and dimensions.: 15 vols. 1970-84; QD 921 M643, Chemistry Stacks; Classified bibliography of published literature (1935-83) on organic, organometallic, and metal complex crystal structures. Compiled by the Cambridge Crystallographic Data Center (CCDC); this set became the basis for the Cambridge Structural Database.*
Pearson's handbook of crystallographic data for intermetallic phases.: TN 690.4 V55 1991 (2nd ed.) Engineering Reference; TN 690.4 P43 1985 (1st ed.) Chemistry Reference; 50,000 phase entries providing unit cell dimensions, space group, and references. With 7 indexes, including Pearson symbol, space group number, structure type, and mineral name.
Point-group theory tables.: QD 911 A48 1994; Symmetry tables for 75 point groups up to rotation axes of order ten.
Powder diffraction file.: QC 482 D5 P62 1960 (Inorganic) Chemistry Stacks; QC 482 D5 P69 1960 (Organic) Chemistry Stacks; Numeric X-ray diffraction data for solids. Library owns only sets 1-30.
Structure reports.: QD 901 S91 (1913-87) Chemistry Stacks; Originally titled Strukturbericht (vols. 1-7) this annual series indexed crystallographic structure determinations from the literature. In 1965 the series split into: Section A (metals and inorganics) and Section B (organics). Reports give name, formula, unit cell and space group data, analysis details, atomic positions, and structure description. Each volume has name and formula indexes, and there are cumulative indexes for 1913-73 and 1913-80 (Sect. A only).
Section A was the basis for the Inorganic Crystal Structure Database; section B has been incorporated into the Cambridge Structural Database.
Tables of interatomic distances and configuration in molecules and ions.: QD 461 T31 1958 Chemistry Reference; QD 461 T312 1965 (Supplement) Chemistry Reference; Main table is divided into inorganic (by periodic group) and organic (by empirical formula) sections, giving bond lengths and angles and distances, symmetry, and structural diagrams. Classified name index in supplement covers both volumes.
TYPIX.: Shelved with Gmelin Handbook, in Reference Stacks; "Standardized data and crystal chemical characterization of inorganic structure types." TYPIX is a critical compilation of crystallographic data for 3206 compounds representing structure types found among inorganic compounds. The purpose of this 4-volume set is to clarify and classify published data for intermetallic and other inorganic structures. Literature coverage through 1993.

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