ADVANCED MATERIALS

Crystallographic Databases

Objective

Components and devices used in a broad spectrum of technology 

sectors such as health care, communications, energy and electronics are manufactured from crystalline materials. The development of 

advanced crystalline materials requires accurate crystal-structure data. 

The objective of this project is to provide critically evaluated, comprehensive crystal-structure databases that enable phase identification 

required for the development of advanced inorganic materials and 

devices depending on them. NIST designs, populates, evaluates and 

disseminates NIST Standard Reference Databases SRD 3 (NIST Crystal 

Data), SRD 83 (NIST Metals Structural Database, NSD) and SRD 84 (FIZ/

NIST Inorganic Crystal Structure Database, ICSD).

ICSD #63,483: 3D Model Render

Approach

The FIZ/NIST Inorganic Crystal Structure Database is a collection of crystal 

structure entries for non-organic compounds including inorganics, ceramics, minerals, pure elements, metals and intermetallics. The database is 

produced cooperatively with FIZ-Karlsruhe, Germany, and includes information published since 1913. It is updated twice a year, with each update 

comprising about 2,000 to 10,000 new or re-evaluated entries. Each structure determination reported in the literature yields a separate entry in the 

database and all data are recorded by experts and checked several times 

(in an iterative manner). Apart from updating, data integrity and completeness are critical objectives. Incorporation of missing structures and evaluation and correction of data with the help of authors, users and experts 

are ongoing activities. NIST develops software tools for the calculation 

and standardization of derived data items and modules for the intelligent 

access of these data, and provides access through modern user interfaces 

and networking capabilities. 

Impact and Customers

Materials with new or improved properties are continually being developed to meet demands for increased functionality of components and 

devices at decreased costs. Examples of multi-million dollar industries 

driven by materials advances are solid-state lighting (GaN-based devices), 

automotive (Pt-alloy catalytic converters) and prosthetic devices (ceramic 

dental crowns). 

Crystalline compounds can be identified by their characteristic diffraction patterns using X-rays, neutrons and electrons. An estimated 20,000 

X-ray diffractometers and a comparable number of electron microscopes 

are used daily in materials research and development laboratories for this 

purpose. The inclusion of the Material Measurement Laboratory’s comprehensive crystal structure databases in diffraction instruments will greatly 

increase the number of materials that can be identified, improve the ability 

to discriminate between materials with similar structures, and is expected 

to result in increased instrument sales. 

Customers and beneficiaries include diffraction instrument vendors (Oxford Instruments, PANalytical, Rigaku, EDAX) and materials developers 

and researchers in industry, academia and government. 
The FIZ/NIST Inorganic Crystal Structure 

Database (SRD 84) has been expanded to 

cover all categories of non-organic materials including inorganics, metals, intermetallics and minerals as we work toward the 

formation of a single, comprehensive database for all non-organic materials. Twice 

a year, content updates to the Inorganic 

Crystal Structure Database are made and 

delivered to individuals, institutions, instrument companies and software vendors. 

The March 2012 Release of the FIZ/NIST 

Inorganic Crystal Structure Database contains more than 142,000 critically evaluated 

entries. 

By way of illustration, searching the ICSD 

database for yttrium-barium-copper-oxide, 

a common superconducting material, yields 

1,025 crystal structures. ICSD # 63,483 provides the crystal structure, models, and 

simulated powder diffraction data for superconducting YCBO (see below).

A free demonstration CD is available upon 

request or can be downloaded from the 

website http://www.nist.gov/srd/.

Learn More

Vicky Lynn Karen

Research Chemist

301-975-6255

vicky.karen@nist.gov

http://www.nist.gov/srd/

Publications

‘NIST Standard Reference Database 84’ - FIZ/NIST Inorganic Crystal Structure Database; Release 

2011/2 (March 2012; 142,179 entries); NIST contributors: VL Karen, and X Li

GR Desiraju, Chair, Committee for Crystallographic Databases, International Union of Crystallography (Members: F Allen, H Berman, B Duax, J Faber, VL Karen, G Kostorz, B McMahon, J Rodgers, P 

Villars), Report of the Executive Committee for 2006, Acta Cryst. A63, 484-508, (2007).

CJ Long, D Bunker, X Li, VL Karen, and I Takeuchi, Rapid Identification of Structural Phases in Combinatorial Thin-Film Libraries using X-Ray Diffraction and Non-Negative Matrix Factorization, Review 

of Scientific Instruments, 80, 103902 (2009).

ADVANCED MATERIALS

ICSD #63,483: Atomic Position Information

Atom # OX SITE x y z SOF H ITF(B)

Ba 1 +2 2t 0.5 0.5 0.1826(5) 1. 0 0.14(10)

Y 1 +3 1h 0.5 0.5 0.5 1. 0 0.61(11)

Cu 1 +2.333 1a 0 0 0 1. 0 0.01(11)

Cu 2 +2.333 2q 0 0 0.3542(3) 1. 0 0.37(3)

O 1 -2 2q 0 0 0.1595(4) 1. 0 0.37(14)

O 2 -2 2s 0.5 0 0.3773(4) 1. 0 0.0(1)

O 3 -2 2r 0 0.5 0.3769(5) 1. 0 0.43(11)

O 4 -2 1e 0 0.5 0 1. 0 0

ICSD #63483

Coll Code: 63483

Rec Date: 1992/08/20

Mod Date: 2006/04/01

Chem Name: Dibarium Yttrium Dicopper 

Copper(III) Oxide

Structured: Ba2 Y Cu3 O7

Sum: Ba2 Cu3 O7 Y

ANX: AB2C3X7

D(calc): 6.43

Title: Structure of the 100 K superconductor 

Ba2 Y Cu3 O7 between (5-300) K by neutron 

powder diffraction

Author(s): Capponi, J.J.; Chaillout, C.; Hewat, A.W.; Lejay, P.; Marezio, M.; Nguyen, N.; 

Raveau, B.; Soubeyroux, J.L.; Tholence, J.L.; 

Tournier, R.

Reference: Europhysics Letters (1987), 3, 

1301-1307

Golden Book of Phase Transitions, Wroclaw 

(2002), 1, 1-123

Unit Cell: 3.8128(1) 3.8806(2) 11.6303(5) 90. 

90. 90.

Vol: 172.08 Z: 1

Space Group: P m m m SG Number: 47

Cryst Sys: orthorhombic Pearson: oP13

Wyckoff: t s r q2 h e a R Value: 0.071

Red Cell: P 3.812 3.880 11.630 90 90 90 

172.081

Trans Red: 1.000 0.000 0.000 / 0.000 1.000 

0.000 / 0.000 0.000 1.000

Comments:

Stable up to 1640 K (2nd ref., Tomaszewski), 

above P21/c Neutron diffraction (powder) 

The structure has been assigned a PDF number 

(calculated powder diffraction data): 01-078-

2269

The structure has been assigned a PDF number 

(experimental powder diffraction data): 41-227

Rietveld profile refinement applied 

Temperature in Kelvin: 5

Structure type : YBa2Cu3O6+x(orh)

At least one temperature factor is implausible 

or meaningless but agrees with the value given 

in the paper.

ISCD search for compounds containing Y, Cu, Ba, & O

ICSD #63,483: Example of search results

2f_amat-11/12

Accomplishments