-    SUANITE     -    Mg2B2O5

 

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):  9.1970  3.1228  12.3030 
Angles (°):  90  104.26  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  9.0676  3.0438  12.1636 
Angles (°):  90  104.30  90 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.1025  0.2129  0.1870 
Mg:  0.6470  0.2969  0.8948 
B:  0.3574  0.7708  0.3412 
B:  0.1691  0.3444  0.9400 
B:  0.4938  0.1936  0.1375 
B:  0.2577  0.7195  0.2385 
B:  0.1796  0.2165  0.0475 
B:  0.9466  0.7147  0.1527 
O:  0.3008  0.5759  0.9316 
O:  0.8975  0.7129  0.3130 
O:  0.3530  0.7969  0.6052 
O:  0.6426  0.2708  0.1588 
O:  0.8309  0.8444  0.5600 
O:  0.5062  0.6936  0.3625 
Mg:  0.7423  0.2195  0.2615 
Mg:  0.8204  0.7165  0.4525 
B:  0.0534  0.2147  0.3473 
B:  0.6992  0.0759  0.5684 
B:  0.8975  0.7871  0.8130 
B:  0.3530  0.7031  0.1052 
B:  0.6426  0.2292  0.6588 
B:  0.8309  0.6556  0.0600 
O:  0.5062  0.8064  0.8625 
O:  0.7423  0.2805  0.7615 
O:  0.8204  0.7835  0.9525 
O:  0.0534  0.2853  0.8473 
O:  0.6992  0.4241  0.0684 
O:  0.1025  0.2871  0.6870 
O:  0.6470  0.2031  0.3948 
Mg:  0.3574  0.7292  0.8412 
Mg:  0.1691  0.1556  0.4400 
Mg:  0.4938  0.3064  0.6375 
Mg:  0.2577  0.7805  0.7385 
Mg:  0.1796  0.2835  0.5475 
Mg:  0.9466  0.7853  0.6527 
Mg:  0.3008  0.9241  0.4316 
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.