-    CLINOENSTATITE     -    Mg2Si2O6

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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/c 
Lattice parameters (Å):  9.6200  8.8250  5.1880 
Angles (°):  90.0  71.7  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  9.4479  8.6502  5.0862 
Angles (°):  90.0  72.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Mg:  0.2485  0.3448  0.2139 
Mg:  0.2432  0.9862  0.2110 
Si:  0.4570  0.6580  0.2969 
Si:  0.0547  0.6624  0.2744 
O:  0.3653  0.1603  0.3117 
O:  0.1237  0.1613  0.1203 
O:  0.3767  0.4971  0.3193 
O:  0.1346  0.5169  0.1083 
O:  0.3929  0.7835  0.1210 
O:  0.1077  0.8099  0.0543 
Mg:  0.7515  0.8448  0.2861 
Mg:  0.7568  0.4862  0.2890 
Si:  0.5430  0.1580  0.2031 
Si:  0.9453  0.1624  0.2256 
O:  0.6347  0.6603  0.1883 
O:  0.8763  0.6613  0.3797 
O:  0.6233  0.9971  0.1807 
O:  0.8654  0.0169  0.3917 
O:  0.6071  0.2835  0.3790 
O:  0.8923  0.3099  0.4457 
Mg:  0.7515  0.6552  0.7861 
Mg:  0.7568  0.0138  0.7890 
Si:  0.5430  0.3420  0.7031 
Si:  0.9453  0.3376  0.7256 
O:  0.6347  0.8397  0.6883 
O:  0.8763  0.8387  0.8797 
O:  0.6233  0.5029  0.6807 
O:  0.8654  0.4831  0.8917 
O:  0.6071  0.2165  0.8790 
O:  0.8923  0.1901  0.9457 
Mg:  0.2485  0.1552  0.7139 
Mg:  0.2432  0.5138  0.7110 
Si:  0.4570  0.8420  0.7969 
Si:  0.0547  0.8376  0.7744 
O:  0.3653  0.3397  0.8117 
O:  0.1237  0.3387  0.6203 
O:  0.3767  0.0029  0.8193 
O:  0.1346  0.9831  0.6083 
O:  0.3929  0.7165  0.6210 
O:  0.1077  0.6901  0.5543 
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.