The material structure described by Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), and one Si(1) atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   6.251
_cell_length_c   9.793
_cell_angle_alpha   56.627
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.553
_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  0.892  0.182  0.648  1.0
  Ca  Ca1  1  0.392  0.818  0.852  1.0
  Ca  Ca2  1  0.065  0.463  0.195  1.0
  Ca  Ca3  1  0.608  0.182  0.148  1.0
  Ca  Ca4  1  0.565  0.537  0.305  1.0
  Ca  Ca5  1  0.108  0.818  0.352  1.0
  Ca  Ca6  1  0.435  0.463  0.695  1.0
  Ca  Ca7  1  0.935  0.537  0.805  1.0
  Si  Si8  1  0.712  0.841  0.498  1.0
  Si  Si9  1  0.212  0.159  0.002  1.0
  Si  Si10  1  0.788  0.841  0.998  1.0
  Si  Si11  1  0.288  0.159  0.502  1.0
  O  O12  1  0.125  0.376  0.459  1.0
  O  O13  1  0.791  0.137  0.373  1.0
  O  O14  1  0.534  0.784  0.414  1.0
  O  O15  1  0.657  0.768  0.684  1.0
  O  O16  1  0.157  0.232  0.816  1.0
  O  O17  1  0.034  0.216  0.086  1.0
  O  O18  1  0.375  0.376  0.959  1.0
  O  O19  1  0.291  0.863  0.127  1.0
  O  O20  1  0.709  0.137  0.873  1.0
  O  O21  1  0.625  0.624  0.041  1.0
  O  O22  1  0.966  0.784  0.914  1.0
  O  O23  1  0.843  0.768  0.184  1.0
  O  O24  1  0.343  0.232  0.316  1.0
  O  O25  1  0.466  0.216  0.586  1.0
  O  O26  1  0.209  0.863  0.627  1.0
  O  O27  1  0.875  0.624  0.541  1.0
[/CIF]
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The material structure described by Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), and one Si(1) atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   6.251
_cell_length_c   9.793
_cell_angle_alpha   56.627
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.553
_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  0.892  0.182  0.648  1.0
  Ca  Ca1  1  0.392  0.818  0.852  1.0
  Ca  Ca2  1  0.065  0.463  0.195  1.0
  Ca  Ca3  1  0.608  0.182  0.148  1.0
  Ca  Ca4  1  0.565  0.537  0.305  1.0
  Ca  Ca5  1  0.108  0.818  0.352  1.0
  Ca  Ca6  1  0.435  0.463  0.695  1.0
  Ca  Ca7  1  0.935  0.537  0.805  1.0
  Si  Si8  1  0.712  0.841  0.498  1.0
  Si  Si9  1  0.212  0.159  0.002  1.0
  Si  Si10  1  0.788  0.841  0.998  1.0
  Si  Si11  1  0.288  0.159  0.502  1.0
  O  O12  1  0.125  0.376  0.459  1.0
  O  O13  1  0.791  0.137  0.373  1.0
  O  O14  1  0.534  0.784  0.414  1.0
  O  O15  1  0.657  0.768  0.684  1.0
  O  O16  1  0.157  0.232  0.816  1.0
  O  O17  1  0.034  0.216  0.086  1.0
  O  O18  1  0.375  0.376  0.959  1.0
  O  O19  1  0.291  0.863  0.127  1.0
  O  O20  1  0.709  0.137  0.873  1.0
  O  O21  1  0.625  0.624  0.041  1.0
  O  O22  1  0.966  0.784  0.914  1.0
  O  O23  1  0.843  0.768  0.184  1.0
  O  O24  1  0.343  0.232  0.316  1.0
  O  O25  1  0.466  0.216  0.586  1.0
  O  O26  1  0.209  0.863  0.627  1.0
  O  O27  1  0.875  0.624  0.541  1.0
[/CIF]
.