The University of Texas

Crystallographic Information

U.T. restricted : Restricted to UT-Austin
recommended resource : Recommended

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 U.T. restricted
More than 28,000 binary and ternary phase diagrams and associated phase and crystal data for more than 6200 systems. More about phase diagrams

The Inorganic Material Database aims to cover all basic crystal structure, x-ray diffraction, property and phase diagram data of inorganic and metallic materials from main literature sources. 82,000+ crystal structures. Registration required. (NIMS, Japan)

Bilbao Crystallographic Server
Free crystallographic programs and databases from the Materials Laboratory at the University of the Basque Country, Spain.

Biological Macromolecule Crystallization Database
BMCD contains molecule, crystal and crystallization data for macromolecules for which diffraction quality crystals have been obtained. These include proteins and nucleic acids, various complexes, and viruses. (NIST)

Cambridge Structural Database U.T. restricted recommended resource
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.

Crystallography Open Database
Searchable open-access repository of crystal data, with CIF format output.

A small archive (~900 open records) of crystal structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service.

Hypertext Book of Crystallographic Space Group Diagrams and Tables
Crude interface, but useful reference for space groups. (Univ. of London)

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 U.T. restricted recommended resource
ITC is 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." Note: We have electronic access only to editions up to 2010, not newer ones. Refer to print for later versions.

International Union of Crystallography
IUCr's objectives are "to promote international cooperation in crystallography and to contribute to all aspects of crystallography, to promote international publication of crystallographic research, to facilitate standardization of methods, units, nomenclatures and symbols, and to form a focus for the relations of crystallography to other sciences." IUCr publishes the Acta Crystallographica journals and edits the International Tables.

Over 9000 entries with data on minerals and their structural analogs. (Russian Academy of Sciences)
Crystallographic, XPD and property data on thousands of minerals.

Mineralogy Database
Contains 4700+ individual mineral species descriptions and an image library, arranged by crystal form, XRPD, element composition, Dana and Strunz classifications, etc.

Powder Diffraction File
Current students, faculty and staff can contact the Chemistry Dept.'s X-Ray Facility for details about access to the software. Sets 1-30 of the PDF are available in print in the Chemistry Library.

Protein Data Bank recommended resource
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 U.T. restricted recommended resource
Reaxys substance records contain tabular 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.

Structural Analysis of Polycrystals
File of powder diffraction data of compounds of U, Zr, V, Nb, Ta, Hf, Co, Ni and Fe, drawn from the ICDD PDF. No search feature; use Google with molecular formula string limited to this site. (Kharkov Inst., Ukraine)

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.


Online access to the Chemical Abstracts family of databases, including Chemical Abstracts (1907- ) and Registry. Search for crystallographic information for specific substances since 1967 by doing a search on the substance's name or registry number, then limiting literature retrieval by "Crystal structure."

Index covering extensively the literature of physics and electrical engineering.
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 1972, 4 vols., 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
Gmelin included information on crystal structure and properties of inorganic and organometallic compounds. Volumes are arranged by primary element. Consult the formula indexes to locate specific compounds.

International tables for crystallography. recommended resource
QD 908 I56 Chemistry Reference, Stacks
Online version (to 2010)
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.
Volume A: Space-group symmetry.
Volume A1: Symmetry relations between space groups.
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. recommended resource
Reference Stacks
This major handbook is a large 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 condensed matter. Consult the brief index as a shortcut into the volumes, or use the cumulative formula index to find specific systems.

  • Structure data of organic crystals: III/5,10
  • Structure data of elements and intermetallic phases: III/6,14
  • Structure data of inorganic compounds: III/7
  • Epitaxy data of inorganic and organic crystals: III/8

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 was 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 Chemistry Reference
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 sets 1-30.

Structure reports.
QD 901 S91 (1913-87) Chemistry Stacks
Originally titled Strukturbericht (vols. 1-7), this annual series indexed structure determinations from the literature. In 1965 the series split into Sections A (metals and inorganics) and 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.

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.


Check the Library Catalog for holdings and location information of these and other journals.

  • Acta Crystallographica. Sections A,B,C,D,E 1948-
  • Crystal Growth and Design. 2001-
  • Crystal Structure Communications. 1972-82
  • CrystEngComm. 1999-
  • Journal of Applied Crystallography. 1968-
  • Journal of Chemical Crystallography. 1994-
  • Journal of Crystal Growth. 1967-
  • Polyhedron.
  • Structural Chemistry.


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