-    MALACHITE     -    Cu2CO3(OH)2

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:  14  P2_1/a 
Lattice parameters (Å):  9.5020  11.9740  3.2400 
Angles (°):  90  98.75  90 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  9.5955  12.1985  3.1729 
Angles (°):  90  101.17  90 

Cell contents: 

Number of atoms:  40 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Cu:  0.4858  0.2888  0.9416 
Cu:  0.2058  0.3913  0.4159 
O:  0.1386  0.1178  0.2364 
O:  0.3113  0.2329  0.5162 
O:  0.3407  0.0549  0.6191 
O:  0.0789  0.3475  0.9076 
O:  0.3566  0.4077  0.8885 
C:  0.2629  0.1346  0.4562 
H:  0.9940  0.3979  0.8225 
H:  0.3846  0.4867  0.8933 
Cu:  0.0142  0.7888  0.0584 
Cu:  0.2942  0.8913  0.5841 
O:  0.3614  0.6178  0.7636 
O:  0.1887  0.7329  0.4838 
O:  0.1593  0.5549  0.3809 
O:  0.4211  0.8475  0.0924 
O:  0.1434  0.9077  0.1115 
C:  0.2371  0.6346  0.5438 
H:  0.5060  0.8979  0.1775 
H:  0.1154  0.9867  0.1067 
Cu:  0.5142  0.7112  0.0584 
Cu:  0.7942  0.6087  0.5841 
O:  0.8614  0.8822  0.7636 
O:  0.6887  0.7671  0.4838 
O:  0.6593  0.9451  0.3809 
O:  0.9211  0.6525  0.0924 
O:  0.6434  0.5923  0.1115 
C:  0.7371  0.8654  0.5438 
H:  0.0060  0.6021  0.1775 
H:  0.6154  0.5133  0.1067 
Cu:  0.9858  0.2112  0.9416 
Cu:  0.7058  0.1087  0.4159 
O:  0.6386  0.3822  0.2364 
O:  0.8113  0.2671  0.5162 
O:  0.8407  0.4451  0.6191 
O:  0.5789  0.1525  0.9076 
O:  0.8566  0.0923  0.8885 
C:  0.7629  0.3654  0.4562 
H:  0.4940  0.1021  0.8225 
H:  0.8846  0.0133  0.8933 
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.