The structure described by CaSiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), 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 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.249
_cell_length_b   6.249
_cell_length_c   6.249
_cell_angle_alpha   109.403
_cell_angle_beta   109.403
_cell_angle_gamma   109.607
_symmetry_Int_Tables_number   1
_cell_volume   187.866
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Ca  Ca3  1  0.000  0.500  0.500  1.0
  Si  Si4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.000  1.0
  Si  Si6  1  0.500  0.000  0.000  1.0
  Si  Si7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.239  0.239  0.478  1.0
  O  O9  1  0.239  0.761  0.000  1.0
  O  O10  1  0.761  0.239  0.000  1.0
  O  O11  1  0.761  0.761  0.522  1.0
  O  O12  1  0.989  0.739  0.250  1.0
  O  O13  1  0.739  0.489  0.750  1.0
  O  O14  1  0.739  0.989  0.250  1.0
  O  O15  1  0.489  0.739  0.750  1.0
  O  O16  1  0.261  0.011  0.750  1.0
  O  O17  1  0.511  0.261  0.250  1.0
  O  O18  1  0.011  0.261  0.750  1.0
  O  O19  1  0.261  0.511  0.250  1.0
[/CIF]
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The structure described by CaSiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), 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 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.249
_cell_length_b   6.249
_cell_length_c   6.249
_cell_angle_alpha   109.403
_cell_angle_beta   109.403
_cell_angle_gamma   109.607
_symmetry_Int_Tables_number   1
_cell_volume   187.866
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Ca  Ca3  1  0.000  0.500  0.500  1.0
  Si  Si4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.000  1.0
  Si  Si6  1  0.500  0.000  0.000  1.0
  Si  Si7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.239  0.239  0.478  1.0
  O  O9  1  0.239  0.761  0.000  1.0
  O  O10  1  0.761  0.239  0.000  1.0
  O  O11  1  0.761  0.761  0.522  1.0
  O  O12  1  0.989  0.739  0.250  1.0
  O  O13  1  0.739  0.489  0.750  1.0
  O  O14  1  0.739  0.989  0.250  1.0
  O  O15  1  0.489  0.739  0.750  1.0
  O  O16  1  0.261  0.011  0.750  1.0
  O  O17  1  0.511  0.261  0.250  1.0
  O  O18  1  0.011  0.261  0.750  1.0
  O  O19  1  0.261  0.511  0.250  1.0
[/CIF]
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