How to Create and Analyze a Rutile Crystal Structure

in CrystalMaker
By: Keith Ostrowski

Background and Purpose

Rutile is a naturally occurring mineral that is made primarily of titanium dioxide (TiO2). It is the
most common natural form of titanium dioxide and is often used to produce titanium metal.
Rutile can also be used to manufacture refractory ceramics and to produce pigments. When
Rutile is ground to a fine powder, it can be used as a pigment in paint, plastics, paper, foods, and
other applications to create a bright white color.
The purpose of this guide is to teach the general reader how to create a Rutile crystal structure
using CrystalMaker software. CrystalMaker is a paramount computer program for materials
scientists and engineers that allows the user to create a crystal structure and analyze its
properties. This guide provides a simple procedure for beginners who have a brief background in
crystal structures and have interest in using CrystalMaker. In order to follow along with the
instructions, users must have access to CrystalMaker software.

List of Materials Needed

• A desktop or portable computer
• CrystalMaker software package installed on the computer of use
Procedure
• Setting up the workspace
• Choosing the space group
• Setting the lattice parameters
• Setting the atomic positions
• Adding the bonds
• Analyzing the bond distance

Setting up the Workspace

1. Open CrystalMaker

2. Select the “Add” tab in the top left side of

the screen indicated by the black arrow
Selecting the “Add” tab will open
a drop-down menu with options
such as “New Crystal…” and
“New Molecule…”

3. Click on “New Crystal…” indicated by the

green arrow
The “Crystal Editor” window will
then appear.

Choosing the Space Group

The space groups on CrystalMaker are very customizable with many different options to choose
from. For the purpose of this guide, Rutile’s specific space group will be used. Any deviations
from the selections chosen will result in a crystal that is not Rutile.
1. Click “Browse” to the right of the space
group box indicated by the blue arrow
The Space Group Browser will
now appear.
The space group can also be
typed in manually but the Space
Group Browser method is used
to show how the browser works
 2. Select “Tetragonal” in the left box
of the browser shown by the red
arrow

3. Select “P” in the center box of the

browser shown by the black arrow

4. Select “P42/mnm” in the right box

of the browser shown by the green
arrow

5. Close the Space Group browser by clicking anywhere off of the browser
This will take you back to the previous window.

Setting the Lattice Parameters

Lattice parameters on CrystalMaker are customizable. In order to obtain a Rutile crystal
structure, Rutile’s specific lattice parameters, which are indicated below, must be used.
1. Type “4.594” in the leftmost box to
the right of “Lattice Parameters”
labeled “a [Å]” indicated by the blue
arrow

2. Type “2.958” in the rightmost box to

the right of “Lattice Parameters”
labeled “c [Å]” indicated by the red
arrow

Setting the Atomic Positions

1. Click on the “+” button once in the
bottom left-hand side of the tab
This will add a second site to the
chart above.
The default labels are Site1 and
Site2. The default occupancy
for both is Silicon and the
default position is 0,0,0.
 2. Change the Label and Occupancy of the top site to
“Ti” by clicking on the box and typing “Ti” shown
by black arrows
The position of the atom will remain 0,0,0.

3. Change the Label and Occupancy of the second site

to “O” shown by blue arrows

4. Correct the position of the “O” atom by changing

the “x” position to “0.305” and “y” position to
“0.305” indicated by green and red arrows,
respectively
The “z” position will remain 0.
5. Press the “OK” button in the bottom right corner of the window.
This will close the window and a model of spherical atoms in
the crystal structure configuration is left on the screen in
default colors.

Adding the Bonds

1. Select the “Bonds Inspector” button in the top right-
hand part of the screen indicated by a black arrow

2. Click the “Settings” button in the top right of the

“Bonds Inspector” menu indicated by a blue arrow
This will cause a drop-down menu to
appear.
3. Click “Add Bond Specification” from the drop-down
menu indicated by a red arrow
This will add a bond in the “Bonds
Inspector” menu.

4. Press the first “?” button under

“Bond” in the “Bonds Inspector”
menu and select “Ti” shown by a
green arrow
“O” could be chosen as the
first atom as well, just be
sure the second atom is the
opposite atom as the first
one.
 5. Press the second “?” button under “Bond” in
the “Bonds Inspector” menu and select “O”
shown by a black arrow
This will add bonds between the Ti
and O atoms in the crystal structure

Congratulations! You have now successfully created a model of the Rutile crystal structure. Now
that this is completed, it is time to use the analyzing tools on CrystalMaker to discover some of
the properties of this crystal structure.

Analyzing Bond Distance

1. Select the “Bond Distance Tool” in the
bottom center of the screen indicated by
the blue arrow

2. Click on an initial atom

In this case the center Ti atom was chosen, but
any atom in the crystal structure can be chosen.
3. Click on a second atom
In this case a neighboring “O” atom
was chosen but any other atom could
be chosen.
Once the second atom is clicked, the
distance between the atoms is shown.