Introduction to

PowderCell
•Data import
and export

• Presentation
possibilities

• Examples and
exercises
Aim of the program

generation of structure models for crystal structure analysis on

the base of powder diffraction patterns
(translation and rotation tools, subgroup generation etc.)

reduction of all crystallographic knowledge on a minimum,

useful also for non-crystallographers

 simple crystal structure imaging

to get an impression of the structure data used, to understand
symmetries, to change crystal data on a simple and reliable way

 simultaneous calculation of diffraction pattern

which considers all changes in crystal structure data, but also
diffraction parameters influencing the powder pattern

 simple refinement of experimental data

(varying a set of free parameters…..)
Load structure file: *.cel

cell 4.9709 4.9709 6.9278 90 90 90

Si 14 0.3005 0.3005 0 1 0
O 8 0.2392 0.1037 0.1786 1 0
rgnr 92

 alternatively to the periodic

number one can use Si+4 to
consider ions
 ICSD import

COL ICSD Collection Code 9327 possible problems:

DATE Recorded Sep 24, 1986; updated Nov 10, 1997
NAME Silicon dioxide - alpha
 only old exported ICSD files
MINR Cristobalite low - from Ellora, Hyderabad, India
FORM Si O2 (DOS version) can be used
= O2 Si
TITL Reinvestigation of the structure of low Cristobalite  in many cases more than one
REF Zeitschrift fuer Kristallographie, Kristallgeometrie, structure files are available
Kristallphysik, Kristallchemie (-144,1977)
ZEKGA 121 (1965) 369-377
AUT Dollase W A
 sometimes structure data for
CELL a=4.978 b=4.978 c=6.948 =90.0 =90.0 =90.0 high-temperature or high-
V=172.2 Z=4 pressure conditions given
SGR P 41 21 2 (92) - tetragonal
CLAS 422 (Hermann-Mauguin) - D4 (Schoenflies)
which are not marked
PRS tP12 explicitly
ANX AX2
PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF-  in a few cases non-standard
Si 1 4.000 4a 0.30004 0.30004 0. settings are in use
O 1 -2.000 8b 0.23976 0.10324 0.17844
WYCK b a
 missing atomic coordinates
ITF Si 1 B=0.83
ITF O 1 B=1.55
REM TWI (twinned crystal)  input errors
REM M PDF 39-1425
RVAL 0.044  …
manual input of initial data

allows to edit the asymmetric unit but shows also values resulting from the given
data, like unit cell volume, density, rel. mass, but additionally…
Save structure file

• BGMN data (*.str) can be exported which are the used for Autoquan

PHASE=Cristobal_AmerMinDB SpacegroupNo=92 OriginChoice=1 HermannMauguin=P4_12_12 //

PARAM=A=0.4950_0.4455^0.5445 PARAM=C=0.6876_0.6188^0.7564 //
RP=4 PARAM=B1=0_0 PARAM=k1=0_0^1 PARAM=k2=0_0 PARAM=GEWICHT=0_0
E=SI Wyckoff=a x=0.1973 TDS=0.0080
E=O Wyckoff=b x=0.4367 y=0.7334 z=0.3999 TDS=0.0122
 structure information

The “info” sheet gives quick overview about most

symmetry properties of the space group type used,
and their impact on the current crystal structure.

Beside phase specific information nearly

all data which are given for the selected
space group type in the Inter-national
Tables for Crystallography are also
extractable from PowderCell.
This is actually only necessary in very special cases ,
e.g. to check the reliability of the program.
Only some selected

Structure
presentations
 Representation options

Periodic number, predefined symbol,

standard radius, used radius, and color of
atoms are given.
Press the button in the periodic system and the element
will show in the table and the used radius size and color
can be changed.
Multiple cells

Very often the unit cell volume will not present the complexity of the structure.

i.e. additionally two on the left and two on the

right side results in 5x3=15 unit cells.

c
Po wd erCell 2 .0
b a
 Projection plane

Sometimes it is useful to project the

crystal structure onto a special lattice
plane.
after rotation around 90°





b
c
Po wd erCell 2.0
a

c ab Po wderCell 2 .0
Distances and angles

Between different atoms the distance the

angle as well as the torsion angles between
the three first and the three last positions
will be listed.
Reflex
generation
 11 Laue groups ?

triclinic monoclinic ortho- tetragonal trigonal hexagonal cubic

rhombic
2 -1
1 2/m 1
4 1 1 2/m
plane multiplicity

2/m 1 1
6 -3
8 mmm 4/m
-3m1
12 6/m
-31m
16 4/mmm
24 6/mmm m-3
48 m-3m

+ rhombohedral settings
Considered point symmetry groups

Vasym / Vuc point groups (48) / Laue groups (16) No

1 1 1
1/2 -1 , 1 2 1 , 1 m 1  3 (7)
1/3 3h , 3r 1 (2)
1/4 2/m  , mm2  , 222 , 4 , -4 5 (9)
5
1/6 -3h , -3r , 31m , 3m1 , 3mr , 312 , 321 , 32r , 6 , -6
(10)
1/8 mmm , 4/m , 4mm , -42m , 422 5
1/12 -31m , -3m1 , -3mr , 6/m , 6mm , -62m , 622 , 23 6 (8)
1/16 4/m mm 1
1/24 6/m mm , m-3 , -43m , 432 4
1/48 m-3m 1
 ....permutations: e.g. 1 2 1, 1 1 2 , 2 1 1
Example: monoclinic system
monoclinic axis
a b c
Only half (2, m) or a
quarter (2/m) of all HKL
2 have to be to consider.
The not generated but
symmetry-equivalent HKL
will be corrected by the
plane multiplicity.
It is obvious that all the
m asymmetric parts have to
be different because of the
point group symmetry.
Especially HKL along edges
and corners of the
fundamental sector are
2/m critical reflections which are
not always exactly
corrected in programs.
 Multiplicities in PowderCell

A typical application to demonstrate the influence of the asymmetric volume is the

use of anomalous dispersion. Then Friedel’s law is not valid.

4/m mm 422

The use of even lower symmetry, e.g. P 1, will only produce additional reflections
which have no intensities. This shall have in general no influence on the powder
diffraction pattern, but increases the calculation time because all reflection have to be
calculated.
Diffraction
simulation
Experimental settings
Phase options
Table of reflections
 230 space group types ?

The space group types given in the International Tables are an

international agreement.
14: P 21/c
Theoretically, specific origin descriptions but also basis vector HMS Anzahl
permutations are possible to describe the same lattice. So it P 21/n 1 1 8
might be possible that for a structure description no standard P 21/c 1 1 1
setting has been used. Then you have a problem… P 21/c 29
If you use a crystal structure description, you have to inspect P 21/b 1 1 14
the structure description whether they correspond to a standard P 21/a 5
setting. Mostly all (Rietveld) programs are using standard P 1 21/n 1 1260
settings exclusively. In contrast, PowderCell is prepared to P 1 21/c 1 S 1
identify about 760 different space group description. If a space P 1 21/c 1 2165
group is not supported, you need to find another crystal P 1 21/a 1 S 1
structure description, or somebody can help you to define a P 1 21/a 1 542
specific setting for PowderCell. P 1 1 21/n 49
P 1 1 21/b 107
P 1 1 21/a 24
Example: space group No 14
C 1 1 21/d 2
2165 ICSD entries described in the 1st setting
B 1 21/d 1 4
1802 ICSD entries in unconventional settings
B 1 21/c 1 7
237 are mentioned but undescribed,
B 1 21/a 1 2
17 are given in completely unusual settings
 -113

013

212 -213

-312
-131

113
-123

023

-104

004
-204
y=0.05
x=0.05

z=0.025

014
-214
Structure manipulation: translation

-331

330
-124
Structure manipulation: rotation
Simple
refinement
Load diffraction pattern

• A simple refinement procedure using symmetrical profile

functions can be used for a general fitting of experimental
data. However the convergence behavior is not sufficient for
complex mixtures.
 Refinement parameters

• There are general parameters, but also phase specific settings which have to fit
to the lowest least square value.
Summary

 PowderCell is a useful teaching tool to become familiar with

many parameters affecting X-ray diffraction patterns as well as
the impact of crystal structure variations.

 Nearly without any special crystallographic knowledge powder

diffraction patterns can be simulated for different parameters like
wavelength, diffraction geometries, preferred orientation, etc.

 The influence of different parameters (experimental and

structural) can be investigated and so the preparation of
experiments becomes more easy