Entre Ciencia e Ingeniería, ISSN 1909-8367
Año 2019. No. XX – XXXXXXXX I semestre de 2019, página 1 - 4
Comparison of characteristics of the Diffraction
pattern of crystalline structure powder
C. Muñoz
Abstract— Diffraction pattern characteristics of powders
emitted by the VESTA application were observed and
then, by means of an indirect measurement, we sought to
calculate the percentage of error of the results thrown by
said equations.
The experiment was performed with three different
crystalline structures, the two most frequent expressions.
The crystalline study structures were: Cubic (PuH3),
Hexagonal (Pu3H), rhombic, (Al2O3); Obtaining
acceptable results, with an average error of 23.24%, 4.57%
and 60.26% respectively.
Descriptors— Alumina, Aluminum, Diffraction, Crystalline
Structure, Crystalline Cubic Structure, Hexagonal Crystal
Structure, Trigonal Crystal Structure, Hydrogen, Oxygen,
Polonium, VESTA.
I. NOMENCLATURA
SIMBOLO NOMBRE
Å Ångström
° Degrees
a, b, c Network Parameters
α, β, ϒ Angles Between Axes
II. INTRODUCTION
I n the study of the Science of materials, people can count on
new tools for designing new materials that allow us to
research a lot about, the creations of a composite material by
choosing elements of the periodic table, in order to be able to
quickly know interesting features such as the type of structure,
density of the composite element, among others. The most
important in this article will be the possibility of observing
deeply how a unit cell of our powder material is composed.
All these possibilities gives us the VESTA application, it
allows us to know, modify their axes, perform a rotation with
respect to a fixed axis, vary the length of the axes of the unit
cells, among others. A very important utility of the application
1
is the facility to provide a diffraction pattern of a powder
material.
In this diffraction pattern we can know interesting data that we
can then compare with those same data but now being thrown
by an indirect measurement, by means of the equations for
crystalline structures.
This article is developed in such a way that it can be split from
the installation of the free application "VESTA", to the
calculation of the average error of the visual measurements
(VESTA) and the indirect measurements.
III. ARTICLE DEVELOPMENT
1. The application will be downloaded and installed from the official
website of the program: http://jp-minerals.org/vesta/en/
1.1 On the left side there is a box that indicates links
related to the software, in this box we choose the
"Download" option.
1.2 We choose to download the link that has the same
information as our operating system, this guarantees a
successful installation and execution of the program.
1.3 The .zip file is unzipped, it compresses the information
of the folder that contains the application of the
program.
1.4 The direct access to the application is contained in the
folder called "VESTA-win64"; You can create a
shortcut to the desktop if necessary.
2. After an investigation in recognized sites for the study of
materials, examples of materials belonging to each of the
crystalline structures were found, setting the objective in
the analysis in this article: PuH3 for the cubic structure,
Pu3H for the Hexagonal structure and Al2O3 for the
Trigonal structure.
3. In order to introduce each of these composite materials in
VESTA, we must have information on the material, this
information is contained in a .cif file, in order to obtain
this file it is necessary to download it.
 2

3.1 Connect with this link in the browser:

https://materialsproject.org. To access the creation of
the .cif file you must log in with several possibilities to
do so.
3.2 Scrolling down we can see the results of the
compounds that have been previously cataloged, at that
time the option that contains the correct mixture and
atomic quantity will be chosen.
3.3 In the upper left corner of the image that shows a unit
cell of our composite we can see information such as
the network parameters of our crystal structure and the
angles it has between its axes, as the case may be, in the
lower right corner of the image you will find an icon
with text "CIF", pressing this button will generate the
download of the .cif file, which will be the one we
analyze in VESTA.
4. With the .cif file contained in the downloads folder, we
execute the VESTA application and by pressing the Ctrl +
O keys, we select the file that was just downloaded.
Fig. 1. Unitary cell of the compound PuH3 (Cubic Crystalline
5. To generate the pattern, the powder diffraction pattern is
Structure)
clicked in the "utilities" tab, which is located in the upper
left corner, within which the sixth box corresponding to
the required utility is chosen.
6. Within the diffraction pattern utility press the "Conditions"
button and reduce the value 2 by a value 1. At this point
we can observe the value of the wavelength with which
the study will be carried out and the number n of Bragg's
law. Clicking on the "Calculate" button will generate the
data that we can see by pressing the button called
"Reflections".
7. In this tab we can find the Miller indices and observe the
data of the interplanar distance and the 2thetas angle that
correspond to these Miller indices. These data are those
that will be verified indirectly.
8. In the images presented in figures 1, 2 and 3, we can
observe in the upper left corner we observe data that
correspond to the network parameters and angles between
the axes of the unit cell.

Fig. 2. Unitary cell of the compound Pu3H (Cubic Crystalline

Structure)
 3

(1)

Where n is the number of reflection planes, λ is the incident

wavelength, θ the diffraction angle.

(2)

Equation for a cubic crystalline structure, find indirectly the

measures mentioned above. Where h, k and l are the Miller
indices, a is the network parameter and d the interplanar
distance.

(3)

Equation for a Hexagonal crystalline structure, find indirectly

the measures mentioned above. Where h, k and l are the Miller
indices, a and c are the network parameters and d the
Fig. 3. Unitary cell of the compound Al2O3 (Cubic Crystalline interplanar distance.
Structure)

(4)
TABLE I
CRISTALOGRAPHICAL INFORMATION OF THE CUBIC STRUCTURE.
Equation for a Trigonal crystal structure, find indirectly the
λ(Å) 1,54059 measurements mentioned above. Where h, k and l are the
a=b=c(Å) 5,121 Miller indices, c is the network parameter, Υ angle between
the axes of the unit cell.
α=β=ϒ(°) 90
TABLE IV
TABLE II CALCULATIONS CARRIED OUT WITH THE EQUATION (1) and
CRISTALOGRAPHIC INFORMATION OF THE HEXAGONAL EQUATION (2), FOR THE CUBIC CRYSTAL STRUCTURE.
STRUCTURE. h k l θ(°) 2θ ( ° )
λ(Å) 1,54059 0 0 2 17,5079 35,0159
C(Å) 6,909 0 1 1 12,2821 24,5641
a=b (Å) 4,805 1 -1 2 21,6200 43,2401
α=β(°) 90 -1 1 -3 29,9261 59,8523
1 1 1 15,1017 30,2034
ϒ(°) 120
1 0 2 19,6545 39,3089
TABLE III
h k l 1/d² (Å) d (Å) h² + k² + l²
CRYSTALOGRAPHIC INFORMATION OF THE TRIGONAL 0 0 2 0,15253 2,56050 4
STRUCTURE.
0 1 1 0,07626 3,62109 2
λ(Å) 1,54059 1 -1 2 0,22879 2,09064 6
ϒ(°) 120 -1 1 -3 0,41945 1,54404 11
C(Å) 13,116 1 1 1 0,11440 2,95661 3
a=b (Å) 5,121 1 0 2 0,19066 2,29018 5
α=β(°) 90
sin²( ϒ ) 0,33710935
cos( ϒ ) 0,81418097
cos²( ϒ ) 0,66289065
cos³( ϒ ) 0,53971296
 4

TABLE V TABLE VIII

AVERAGE ERROR OF MEASURES CALCULATED FOR THE CUBIC CALCULATIONS CARRIED OUT WITH THE EQUATION (1) and
CRYSTAL STRUCTURE. EQUATION (4), FOR TRIGONAL CRYSTALLINE STRUCTURE.
d Vesta (Å) 2θ Vesta (°) Error d(%) Error2θ ( % ) h k l θ 2θ
3,34405 26,6351 23,43 31,47 0 1 1 6,82548748 13,65097495
2,90404 30,7637 24,69 20,15 1 0 1 6,82548748 13,65097495
2,32092 38,7674 9,92 11,54 1 1 0 6,82548748 13,65097495
1,83363 49,6809 15,79 20,47 -1 1 0 11,1089502 22,21790044
1,79312 50,8824 64,89 40,64 0 1 -1 11,1089502 22,21790044
2,32092 38,7674 1,32 1,40 h k l 1/d² (Å) d (Å) h² + k² + l²
ERROR PROMEDIO 23,34 20,94 0 1 1 0,0238041 6,48147856 2
1 0 1 0,0238041 6,48147856 2
1 1 0 0,0238041 6,48147856 2
TABLE VI
CALCULATIONS CARRIED OUT WITH THE EQUATION (1) and
-1 1 0 0,0625658 3,99789611 2
EQUATION (3), FOR HEXAGONAL CRYSTALLINE STRUCTURE. 0 1 -1 0,0625658 3,99789611 2
h k l θ 2θ
0 0 1 6,4013 12,8026 TABLE IX
0 1 0 10,6676 21,3353 AVERAGE ERROR OF THE MEASURES CALCULATED FOR THE
TRIGONAL CRYSTALLINE STRUCTURE.
1 0 0 10,6676 21,3353
d Vesta (Å) 2θ Vesta ( ° ) Error d ( % ) Error 2θ ( % )
-1 1 1 12,4797 24,9594
3,96644 22,3964 63,41 39,05
1 -1 -1 12,4797 24,9594
3,96644 22,3964 63,41 39,05
h k l 1/d² (Å) d (Å) h² + k² + l²
2,40251 37,401 169,78 63,50
0 0 1 0,02095 6,90900 1
4,16128 21,3352 3,93 4,14
0 1 0 0,05775 4,16125 1
3,96644 22,3964 0,79 0,80
1 0 0 0,05775 4,16125 1
ERROR PROMEDIO 60,26 29,31
-1 1 1 0,07870 3,56463 3
1 -1 -1 0,07870 3,56463 3

IV. CONCLUSIONS
TABLE VII The calculation made to compare the data thrown by the
AVERAGE ERROR OF THE MEASURES CALCULATED FOR THE VESTA software with those proposed as parameters in the
HEXAGONAL CRYSTALLINE STRUCTURE. class work guide are optimal since they do not have a
d Vesta (Å) 2θ Vesta ( ° ) Errord (%) Error 2θ ( % ) significant error.
6,90943 12,8018 0,01 0,01 The VESTA software is a useful tool and you can learn about
the composition of the materials in a didactic way, since it is
4,43451 20,0066 6,16 6,64 an application that can be easily handled with a manual
4,43451 20,0066 6,16 6,64 previously shared by the teacher.
3,732 23,8233 4,48 4,77
3,732 23,8233 4,48 4,77 REFERENCES
ERROR PROMEDIO 4,26 4,57 [1] [Online] https://materialsproject.org

[2] [Online] http://jp-minerals.org/vesta/en/download.html

[3][Online] https://es.wikipedia.org/wiki/Categoría:Cristalografía
[4] [Online] http://biblioteca.ucp.edu.co/OJS/index.php/entrecei