The crystal structure described by Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(1), one Cl(1), one Cl(2), and one Cl(4) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(3), one Cl(1), one Cl(2), and one Cl(3) atom. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are three 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 a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Ca(2), and two equivalent Si(1) atoms. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Ca(1) and one Ca(2) atom. In the third Cl site, Cl(3) is bonded in a square co-planar geometry to four equivalent Ca(2) atoms. In the fourth Cl site, Cl(4) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SiCl2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.989
_cell_length_b   8.989
_cell_length_c   8.989
_cell_angle_alpha   106.182
_cell_angle_beta   106.182
_cell_angle_gamma   116.272
_symmetry_Int_Tables_number   1
_cell_volume   553.227
_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  0.521  0.188  0.172  1.0
  Ca  Ca1  1  0.484  0.817  0.828  1.0
  Ca  Ca2  1  0.988  0.656  0.172  1.0
  Ca  Ca3  1  0.817  0.988  0.332  1.0
  Ca  Ca4  1  0.017  0.349  0.828  1.0
  Ca  Ca5  1  0.656  0.484  0.668  1.0
  Ca  Ca6  1  0.349  0.521  0.333  1.0
  Ca  Ca7  1  0.188  0.017  0.667  1.0
  Si  Si8  1  0.107  0.815  0.916  1.0
  Si  Si9  1  0.190  0.107  0.291  1.0
  Si  Si10  1  0.899  0.190  0.084  1.0
  Si  Si11  1  0.815  0.899  0.709  1.0
  Cl  Cl12  1  0.247  0.747  0.500  1.0
  Cl  Cl13  1  0.747  0.247  0.500  1.0
  Cl  Cl14  1  0.577  0.244  0.818  1.0
  Cl  Cl15  1  0.714  0.714  0.000  1.0
  Cl  Cl16  1  0.290  0.290  0.000  1.0
  Cl  Cl17  1  0.426  0.760  0.182  1.0
  Cl  Cl18  1  0.760  0.577  0.333  1.0
  Cl  Cl19  1  0.244  0.426  0.667  1.0
  O  O20  1  0.402  0.292  0.388  1.0
  O  O21  1  0.829  0.052  0.876  1.0
  O  O22  1  0.953  0.829  0.777  1.0
  O  O23  1  0.176  0.953  0.124  1.0
  O  O24  1  0.990  0.603  0.888  1.0
  O  O25  1  0.052  0.176  0.223  1.0
  O  O26  1  0.014  0.402  0.111  1.0
  O  O27  1  0.603  0.714  0.612  1.0
  O  O28  1  0.904  0.014  0.612  1.0
  O  O29  1  0.714  0.102  0.112  1.0
  O  O30  1  0.102  0.990  0.388  1.0
  O  O31  1  0.292  0.904  0.889  1.0
[/CIF]
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The crystal structure described by Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(1), one Cl(1), one Cl(2), and one Cl(4) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(3), one Cl(1), one Cl(2), and one Cl(3) atom. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are three 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 a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Ca(2), and two equivalent Si(1) atoms. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Ca(1) and one Ca(2) atom. In the third Cl site, Cl(3) is bonded in a square co-planar geometry to four equivalent Ca(2) atoms. In the fourth Cl site, Cl(4) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SiCl2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.989
_cell_length_b   8.989
_cell_length_c   8.989
_cell_angle_alpha   106.182
_cell_angle_beta   106.182
_cell_angle_gamma   116.272
_symmetry_Int_Tables_number   1
_cell_volume   553.227
_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  0.521  0.188  0.172  1.0
  Ca  Ca1  1  0.484  0.817  0.828  1.0
  Ca  Ca2  1  0.988  0.656  0.172  1.0
  Ca  Ca3  1  0.817  0.988  0.332  1.0
  Ca  Ca4  1  0.017  0.349  0.828  1.0
  Ca  Ca5  1  0.656  0.484  0.668  1.0
  Ca  Ca6  1  0.349  0.521  0.333  1.0
  Ca  Ca7  1  0.188  0.017  0.667  1.0
  Si  Si8  1  0.107  0.815  0.916  1.0
  Si  Si9  1  0.190  0.107  0.291  1.0
  Si  Si10  1  0.899  0.190  0.084  1.0
  Si  Si11  1  0.815  0.899  0.709  1.0
  Cl  Cl12  1  0.247  0.747  0.500  1.0
  Cl  Cl13  1  0.747  0.247  0.500  1.0
  Cl  Cl14  1  0.577  0.244  0.818  1.0
  Cl  Cl15  1  0.714  0.714  0.000  1.0
  Cl  Cl16  1  0.290  0.290  0.000  1.0
  Cl  Cl17  1  0.426  0.760  0.182  1.0
  Cl  Cl18  1  0.760  0.577  0.333  1.0
  Cl  Cl19  1  0.244  0.426  0.667  1.0
  O  O20  1  0.402  0.292  0.388  1.0
  O  O21  1  0.829  0.052  0.876  1.0
  O  O22  1  0.953  0.829  0.777  1.0
  O  O23  1  0.176  0.953  0.124  1.0
  O  O24  1  0.990  0.603  0.888  1.0
  O  O25  1  0.052  0.176  0.223  1.0
  O  O26  1  0.014  0.402  0.111  1.0
  O  O27  1  0.603  0.714  0.612  1.0
  O  O28  1  0.904  0.014  0.612  1.0
  O  O29  1  0.714  0.102  0.112  1.0
  O  O30  1  0.102  0.990  0.388  1.0
  O  O31  1  0.292  0.904  0.889  1.0
[/CIF]
.