The crystal structure described by CaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.093
_cell_length_c   3.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.006
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Si  Si2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.267  0.767  0.000  1.0
  O  O5  1  0.767  0.733  0.000  1.0
  O  O6  1  0.233  0.267  0.000  1.0
  O  O7  1  0.733  0.233  0.000  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by CaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.093
_cell_length_c   3.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.006
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Si  Si2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.267  0.767  0.000  1.0
  O  O5  1  0.767  0.733  0.000  1.0
  O  O6  1  0.233  0.267  0.000  1.0
  O  O7  1  0.733  0.233  0.000  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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