-    APATITE-OH (ferroelectric)     -    Ca5(PO4)3OH

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  Exp 176, Theo 173  Exp P6_3/m, Theo P6_3 
Lattice parameters (Å):  9.3940  9.3940  6.8967 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  Exp 176, Theo 173  Exp P6_3/m, Theo P6_3 
Lattice parameters (Å):  9.3921  9.3921  6.8995 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  44 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.6667  0.3333  0.9957 
Ca:  0.9927  0.2474  0.2461 
P:  0.3659  0.3982  0.2472 
O:  0.4807  0.3258  0.2487 
O:  0.4642  0.5874  0.2417 
O:  0.2527  0.3387  0.0695 
O:  0.0000  0.0000  0.2841 
Ca:  0.3333  0.6667  0.4957 
Ca:  0.7453  0.9927  0.7461 
P:  0.9677  0.3659  0.7472 
O:  0.1549  0.4807  0.7487 
O:  0.8768  0.4642  0.7417 
O:  0.9140  0.2527  0.5695 
O:  0.0000  0.0000  0.7841 
Ca:  0.7526  0.7453  0.2461 
P:  0.6018  0.9677  0.2472 
O:  0.6742  0.1549  0.2487 
O:  0.4126  0.8768  0.2417 
O:  0.6613  0.9140  0.0695 
Ca:  0.0073  0.7526  0.7461 
P:  0.6341  0.6018  0.7472 
O:  0.5193  0.6742  0.7487 
O:  0.5358  0.4126  0.7417 
O:  0.7473  0.6613  0.5695 
Ca:  0.2547  0.0073  0.2461 
P:  0.0323  0.6341  0.2472 
O:  0.8451  0.5193  0.2487 
O:  0.1232  0.5358  0.2417 
O:  0.0860  0.7473  0.0695 
Ca:  0.2474  0.2547  0.7461 
P:  0.3982  0.0323  0.7472 
O:  0.3258  0.8451  0.7487 
O:  0.5874  0.1232  0.7417 
O:  0.3387  0.0860  0.5695 
Ca:  0.3333  0.6667  0.9950 
O:  0.7427  0.6506  0.9284 
Ca:  0.6667  0.3333  0.4950 
O:  0.0921  0.7427  0.4284 
O:  0.3494  0.0921  0.9284 
O:  0.2573  0.3494  0.4284 
O:  0.9079  0.2573  0.9284 
O:  0.6506  0.9079  0.4284 
H:  0.0000  0.0000  0.4254 
H:  0.0000  0.0000  0.9254 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

  
Nx:  Ny:  Nz:    
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.