-    WENDWILSONITE     -    Ca2Mg(AsO4)22H2O

 

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:  14  P2_1/c 
Lattice parameters (Å):  5.8060  12.9230  5.6280 
Angles (°):  90  107.49  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.8123  12.9265  5.6318 
Angles (°):  90  107.85  90 

Cell contents: 

Number of atoms:  38 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.5680  0.1202  0.2361 
Mg:  0.0000  0.0000  0.0000 
As:  0.2199  0.1209  0.5703 
O:  0.9498  0.1795  0.4978 
O:  0.2769  0.0530  0.8435 
O:  0.2361  0.0366  0.3422 
O:  0.4559  0.2024  0.5864 
O:  0.8174  0.1363  0.9648 
H:  0.9034  0.2069  0.0002 
H:  0.6927  0.1503  0.7988 
Ca:  0.4320  0.6202  0.2639 
Mg:  0.0000  0.5000  0.5000 
As:  0.7801  0.6209  0.9297 
O:  0.0502  0.6795  0.0022 
O:  0.7231  0.5530  0.6565 
O:  0.7639  0.5366  0.1578 
O:  0.5441  0.7024  0.9136 
O:  0.1826  0.6363  0.5352 
H:  0.0966  0.7069  0.4998 
H:  0.3073  0.6503  0.7012 
Ca:  0.4320  0.8798  0.7639 
As:  0.7801  0.8791  0.4297 
O:  0.0502  0.8205  0.5022 
O:  0.7231  0.9470  0.1565 
O:  0.7639  0.9634  0.6578 
O:  0.5441  0.7976  0.4136 
O:  0.1826  0.8637  0.0352 
H:  0.0966  0.7931  0.9998 
H:  0.3073  0.8497  0.2012 
Ca:  0.5680  0.3798  0.7361 
As:  0.2199  0.3791  0.0703 
O:  0.9498  0.3205  0.9978 
O:  0.2769  0.4470  0.3435 
O:  0.2361  0.4634  0.8422 
O:  0.4559  0.2976  0.0864 
O:  0.8174  0.3637  0.4648 
H:  0.9034  0.2931  0.5002 
H:  0.6927  0.3497  0.2988 
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.
   

Available spectra for WENDWILSONITE



1 spectra available in the database:

ID: CalcCond: Comment:
w000311  ExpVol