Crystal Structure with Natrolite Data#

This tutorial demonstrates how to use the crystal-structure tools in NeuXtalViz to work with Natrolite data measured on CORELLI.

Step 1: Load CIF and view structure#

In the Crystal Structure tool:

  • Click Load CIF.

  • Select the Natrolite CIF for the CORELLI dataset.

  • The Structure tab shows the lattice parameters, space group information, unit-cell volume, and a table of atomic positions.

  • The 3D view displays the Natrolite framework built from the CIF.

../_images/Natrolite_structure_structure.png

Natrolite crystal structure loaded from CIF (CORELLI).#

Step 2: Inspect lattice and scatterers#

On the Structure tab:

  • Verify that the lattice constants and angles are reasonable for Natrolite.

  • Check the chemical formula, Z value, and unit-cell volume.

  • Review the list of scatterers (sites, coordinates, occupancies, and U values) to understand the crystal chemistry.

Step 3: Calculate F² for reflections#

Switch to the Factors tab:

  • Enter a minimum d-spacing in the d(min) field.

  • Click Calculate to compute structure factors and \(F^2\) values.

  • Use the resulting table of h, k, l, d, and \(F^2\) to compare against other diffraction software or reference results.

../_images/Natrolite_structure_F2.png

Calculated structure factors \(F^2\) for Natrolite (CORELLI).#