The compound described by Ca(SiO2)6 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. In the fourth Si site, Si(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form corner-sharing SiO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Si(2), and one Si(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(4) atom. is represented by the CIF card [CIF]
data_Ca(SiO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.103
_cell_length_b   7.408
_cell_length_c   7.415
_cell_angle_alpha   74.049
_cell_angle_beta   65.700
_cell_angle_gamma   65.676
_symmetry_Int_Tables_number   1
_cell_volume   276.189
_cell_formula_units_Z   1
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  0.495  0.250  0.750  1.0
  Si  Si1  1  0.376  0.316  0.306  1.0
  Si  Si2  1  0.997  0.184  0.194  1.0
  Si  Si3  1  0.624  0.697  0.680  1.0
  Si  Si4  1  0.001  0.803  0.820  1.0
  Si  Si5  1  0.996  0.250  0.750  1.0
  Si  Si6  1  1.000  0.750  0.250  1.0
  O  O7  1  0.741  0.440  0.728  1.0
  O  O8  1  0.909  0.060  0.772  1.0
  O  O9  1  0.247  0.559  0.276  1.0
  O  O10  1  0.082  0.941  0.224  1.0
  O  O11  1  0.258  0.254  0.561  1.0
  O  O12  1  0.074  0.246  0.939  1.0
  O  O13  1  0.320  0.720  0.727  1.0
  O  O14  1  0.766  0.780  0.773  1.0
  O  O15  1  0.679  0.271  0.292  1.0
  O  O16  1  0.242  0.229  0.208  1.0
  O  O17  1  0.928  0.753  0.061  1.0
  O  O18  1  0.741  0.747  0.439  1.0
[/CIF]
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The compound described by Ca(SiO2)6 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. In the fourth Si site, Si(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form corner-sharing SiO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Si(2), and one Si(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(4) atom. is represented by the CIF card [CIF]
data_Ca(SiO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.103
_cell_length_b   7.408
_cell_length_c   7.415
_cell_angle_alpha   74.049
_cell_angle_beta   65.700
_cell_angle_gamma   65.676
_symmetry_Int_Tables_number   1
_cell_volume   276.189
_cell_formula_units_Z   1
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  0.495  0.250  0.750  1.0
  Si  Si1  1  0.376  0.316  0.306  1.0
  Si  Si2  1  0.997  0.184  0.194  1.0
  Si  Si3  1  0.624  0.697  0.680  1.0
  Si  Si4  1  0.001  0.803  0.820  1.0
  Si  Si5  1  0.996  0.250  0.750  1.0
  Si  Si6  1  1.000  0.750  0.250  1.0
  O  O7  1  0.741  0.440  0.728  1.0
  O  O8  1  0.909  0.060  0.772  1.0
  O  O9  1  0.247  0.559  0.276  1.0
  O  O10  1  0.082  0.941  0.224  1.0
  O  O11  1  0.258  0.254  0.561  1.0
  O  O12  1  0.074  0.246  0.939  1.0
  O  O13  1  0.320  0.720  0.727  1.0
  O  O14  1  0.766  0.780  0.773  1.0
  O  O15  1  0.679  0.271  0.292  1.0
  O  O16  1  0.242  0.229  0.208  1.0
  O  O17  1  0.928  0.753  0.061  1.0
  O  O18  1  0.741  0.747  0.439  1.0
[/CIF]
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