The material described by MgSiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Si(1) atoms to form distorted corner-sharing OMg2Si2 tetrahedra. is represented by the CIF card [CIF]
data_MgSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.831
_cell_length_b   4.981
_cell_length_c   6.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.932
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.515  0.556  0.250  1.0
  Mg  Mg1  1  0.015  0.944  0.750  1.0
  Mg  Mg2  1  0.985  0.056  0.250  1.0
  Mg  Mg3  1  0.485  0.444  0.750  1.0
  Si  Si4  1  0.500  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.500  1.0
  Si  Si6  1  0.000  0.500  0.000  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.197  0.202  0.947  1.0
  O  O9  1  0.697  0.298  0.053  1.0
  O  O10  1  0.303  0.702  0.553  1.0
  O  O11  1  0.803  0.798  0.447  1.0
  O  O12  1  0.803  0.798  0.053  1.0
  O  O13  1  0.303  0.702  0.947  1.0
  O  O14  1  0.697  0.298  0.447  1.0
  O  O15  1  0.197  0.202  0.553  1.0
  O  O16  1  0.103  0.465  0.250  1.0
  O  O17  1  0.603  0.035  0.750  1.0
  O  O18  1  0.397  0.965  0.250  1.0
  O  O19  1  0.897  0.535  0.750  1.0
[/CIF]
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The material described by MgSiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Si(1) atoms to form distorted corner-sharing OMg2Si2 tetrahedra. is represented by the CIF card [CIF]
data_MgSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.831
_cell_length_b   4.981
_cell_length_c   6.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.932
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.515  0.556  0.250  1.0
  Mg  Mg1  1  0.015  0.944  0.750  1.0
  Mg  Mg2  1  0.985  0.056  0.250  1.0
  Mg  Mg3  1  0.485  0.444  0.750  1.0
  Si  Si4  1  0.500  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.500  1.0
  Si  Si6  1  0.000  0.500  0.000  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.197  0.202  0.947  1.0
  O  O9  1  0.697  0.298  0.053  1.0
  O  O10  1  0.303  0.702  0.553  1.0
  O  O11  1  0.803  0.798  0.447  1.0
  O  O12  1  0.803  0.798  0.053  1.0
  O  O13  1  0.303  0.702  0.947  1.0
  O  O14  1  0.697  0.298  0.447  1.0
  O  O15  1  0.197  0.202  0.553  1.0
  O  O16  1  0.103  0.465  0.250  1.0
  O  O17  1  0.603  0.035  0.750  1.0
  O  O18  1  0.397  0.965  0.250  1.0
  O  O19  1  0.897  0.535  0.750  1.0
[/CIF]
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