The crystal structure described by CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to twelve 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 six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.609
_cell_length_b   3.609
_cell_length_c   3.609
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   46.997
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  O  O1  1  0.500  1.000  0.500  1.0
  O  O2  1  0.000  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to twelve 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 six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.609
_cell_length_b   3.609
_cell_length_c   3.609
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   46.997
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  O  O1  1  0.500  1.000  0.500  1.0
  O  O2  1  0.000  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
[/CIF]
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