The sample MgZr4(PO4)6 is synthesised from the precursor materials (MgCO3, NH4H2PO4 and ZrOCl2.8H2O) to be used as a solid electrolyte. In order to determine the conductivity of the bulk material, the relative density of the pellets are needed hence, the theoretical density to calculate the relative density. Literatures have not provided useful details thus far especially with such bulk and complex materials. If anybody can help.
Could you build the crystalline structure on a quantum chemistry code (for instance Material Studio, or any classical MD software), and have it thermalized and relaxed at the desired T,P conditions. Then measure the density. I hope it helps.
You need to know its crystal structure, from there you can deduce the volume of the unit cell, knowing the lattice parameters. Then you need to know the number of atoms in a unit cell hence the mass of the unit cell.
Mass of the unit cell = n*M/N where n=number of atoms in a unit cell, M Molecular mass. N is the Avogadros number.
Theoretical density = mass of unit cell/volume of unit cell = n*M/NV where V is the volume.
Knowledge of the crystal structure enables you to know the effective number of atoms in a unit cell as well as the volume of the cell.
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