Practical: Visualize Crystal Structures Using VESTA

In this practical, we will use VESTA to visualize crystal structures, particularly CIF files. VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. It can be used to create a variety of plots, such as ball-and-stick, polyhedral, and thermal ellipsoid plots. VESTA is available for Windows, macOS, and Linux. You can download VESTA from here.

Download a CIF File from ICSD¶

Download the CIF file for the crystal structure of $BaTiO_3$ from ICSD. You can access the ICSD database from NUS Library.

Open a CIF File¶

• Open VESTA and click on File > Open to open the downloaded CIF file.

• You should see the crystal structure of $BaTiO_3$ displayed in the VESTA window.

Change Orientation¶

• You can click and drag the mouse to rotate the crystal structure in the VESTA window. You can also use the arrow keys to rotate the structure.
• You can type projection vector (e.g. [1,1,1]) and upward vector (e.g. [0,0,1])in the Orientation tab to change the orientation of the crystal structure.

Change Boundary¶

On the left panel, click Boundary in the Display Style tab to change the boundary of the crystal structure.

Change Bonds¶

On the top menu, click Edit > Bonds to change the bonds in the crystal structure.

Change Style¶

• Atoms, Bonds, and Polyhedra style: On the left panel, click Properties to change the style of the atoms in the crystal structure.
• Switch between ball-and-stick, space-filling, polyhedral, wireframe, and stick: On the left panel, change the style of the atoms in the crystal structure under Style.

Draw Lattice Planes¶

On the top menu, click Edit > Lattice Planes to draw lattice planes in the crystal structure.

Show Polyhedra¶

On the left panel, click Style > Polyhedra to show polyhedra in the crystal structure.

View Site Properties¶

Click a site in the crystal structure to view its index, coordinates, occupancy, supercell coordinates, Wyckoff notation, and thermal displacement parameters.

Measure Distances, Angles, Interfacial Angles, and Dihedral Angles¶

On the left panel, click relevant icon to measure distances, angles, interfacial angles, and dihedral angles in the crystal structure.

Show Thermal Ellipsoids¶

On the left panel, click Properties > Atoms > Atom style > Show as displacement ellipsoids to show thermal ellipsoids in the crystal structure.

Save Image¶

Click File > Export Raster Image to save the image of the crystal structure.

Convert to Other Formats¶

Click File > Export Data to convert the crystal structure to other formats.