The material structure described by Ca2SiO4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), 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   8.736
_cell_length_b   8.736
_cell_length_c   10.052
_cell_angle_alpha   57.267
_cell_angle_beta   57.267
_cell_angle_gamma   36.566
_symmetry_Int_Tables_number   1
_cell_volume   375.696
_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  0.306  0.874  0.343  1.0
  Ca  Ca1  1  0.874  0.306  0.843  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Ca  Ca3  1  0.258  0.742  0.750  1.0
  Ca  Ca4  1  0.126  0.694  0.157  1.0
  Ca  Ca5  1  0.000  0.500  0.000  1.0
  Ca  Ca6  1  0.742  0.258  0.250  1.0
  Ca  Ca7  1  0.694  0.126  0.657  1.0
  Si  Si8  1  0.602  0.101  0.074  1.0
  Si  Si9  1  0.899  0.398  0.426  1.0
  Si  Si10  1  0.101  0.602  0.574  1.0
  Si  Si11  1  0.398  0.899  0.926  1.0
  O  O12  1  0.881  0.969  0.938  1.0
  O  O13  1  0.031  0.119  0.562  1.0
  O  O14  1  0.080  0.442  0.353  1.0
  O  O15  1  0.558  0.920  0.147  1.0
  O  O16  1  0.908  0.343  0.284  1.0
  O  O17  1  0.657  0.092  0.216  1.0
  O  O18  1  0.368  0.412  0.986  1.0
  O  O19  1  0.588  0.632  0.514  1.0
  O  O20  1  0.412  0.368  0.486  1.0
  O  O21  1  0.632  0.588  0.014  1.0
  O  O22  1  0.343  0.908  0.784  1.0
  O  O23  1  0.092  0.657  0.716  1.0
  O  O24  1  0.442  0.080  0.853  1.0
  O  O25  1  0.920  0.558  0.647  1.0
  O  O26  1  0.969  0.881  0.438  1.0
  O  O27  1  0.119  0.031  0.062  1.0
[/CIF]
.
The material structure described by Ca2SiO4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), 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   8.736
_cell_length_b   8.736
_cell_length_c   10.052
_cell_angle_alpha   57.267
_cell_angle_beta   57.267
_cell_angle_gamma   36.566
_symmetry_Int_Tables_number   1
_cell_volume   375.696
_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  0.306  0.874  0.343  1.0
  Ca  Ca1  1  0.874  0.306  0.843  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Ca  Ca3  1  0.258  0.742  0.750  1.0
  Ca  Ca4  1  0.126  0.694  0.157  1.0
  Ca  Ca5  1  0.000  0.500  0.000  1.0
  Ca  Ca6  1  0.742  0.258  0.250  1.0
  Ca  Ca7  1  0.694  0.126  0.657  1.0
  Si  Si8  1  0.602  0.101  0.074  1.0
  Si  Si9  1  0.899  0.398  0.426  1.0
  Si  Si10  1  0.101  0.602  0.574  1.0
  Si  Si11  1  0.398  0.899  0.926  1.0
  O  O12  1  0.881  0.969  0.938  1.0
  O  O13  1  0.031  0.119  0.562  1.0
  O  O14  1  0.080  0.442  0.353  1.0
  O  O15  1  0.558  0.920  0.147  1.0
  O  O16  1  0.908  0.343  0.284  1.0
  O  O17  1  0.657  0.092  0.216  1.0
  O  O18  1  0.368  0.412  0.986  1.0
  O  O19  1  0.588  0.632  0.514  1.0
  O  O20  1  0.412  0.368  0.486  1.0
  O  O21  1  0.632  0.588  0.014  1.0
  O  O22  1  0.343  0.908  0.784  1.0
  O  O23  1  0.092  0.657  0.716  1.0
  O  O24  1  0.442  0.080  0.853  1.0
  O  O25  1  0.920  0.558  0.647  1.0
  O  O26  1  0.969  0.881  0.438  1.0
  O  O27  1  0.119  0.031  0.062  1.0
[/CIF]
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