Crystal Structure with Mesolite Data#

This tutorial demonstrates how to use the crystal-structure tools in NeuXtalViz to work with Mesolite data measured on MANDI (chemical formula \(\mathrm{Na_2Ca_2Al_6Si_9O_{30}\cdot 8H_2O}\)).

Step 1: Load CIF and view structure#

In the Crystal Structure tool:

  • Click Load CIF.

  • Select the Mesolite CIF for the MANDI 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 Mesolite framework built from the CIF.

../_images/Mesolite_structure_structure.png

Mesolite crystal structure loaded from CIF (MANDI).#

Step 2: Inspect lattice and scatterers#

On the Structure tab:

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

  • 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/Mesolite_structure_F2.png

Calculated structure factors \(F^2\) for Mesolite (MANDI).#