The material described by CaSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   6.390
_cell_length_c   6.822
_cell_angle_alpha   106.338
_cell_angle_beta   106.338
_cell_angle_gamma   124.890
_symmetry_Int_Tables_number   1
_cell_volume   181.376
_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  0.657  0.343  0.750  1.0
  Ca  Ca1  1  0.343  0.657  0.250  1.0
  Si  Si2  1  0.354  0.646  0.750  1.0
  Si  Si3  1  0.646  0.354  0.250  1.0
  O  O4  1  0.019  0.981  0.750  1.0
  O  O5  1  0.981  0.019  0.250  1.0
  O  O6  1  0.680  0.756  0.960  1.0
  O  O7  1  0.320  0.244  0.040  1.0
  O  O8  1  0.244  0.320  0.540  1.0
  O  O9  1  0.756  0.680  0.460  1.0
  O  O10  1  0.414  0.846  0.636  1.0
  O  O11  1  0.586  0.154  0.364  1.0
  O  O12  1  0.154  0.586  0.864  1.0
  O  O13  1  0.846  0.414  0.136  1.0
[/CIF]
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The material described by CaSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   6.390
_cell_length_c   6.822
_cell_angle_alpha   106.338
_cell_angle_beta   106.338
_cell_angle_gamma   124.890
_symmetry_Int_Tables_number   1
_cell_volume   181.376
_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  0.657  0.343  0.750  1.0
  Ca  Ca1  1  0.343  0.657  0.250  1.0
  Si  Si2  1  0.354  0.646  0.750  1.0
  Si  Si3  1  0.646  0.354  0.250  1.0
  O  O4  1  0.019  0.981  0.750  1.0
  O  O5  1  0.981  0.019  0.250  1.0
  O  O6  1  0.680  0.756  0.960  1.0
  O  O7  1  0.320  0.244  0.040  1.0
  O  O8  1  0.244  0.320  0.540  1.0
  O  O9  1  0.756  0.680  0.460  1.0
  O  O10  1  0.414  0.846  0.636  1.0
  O  O11  1  0.586  0.154  0.364  1.0
  O  O12  1  0.154  0.586  0.864  1.0
  O  O13  1  0.846  0.414  0.136  1.0
[/CIF]
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