The material described by SiO2 is Rutile-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. In the second Si site, Si(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Si(2) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Si(1) and two equivalent Si(2) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to three equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.855
_cell_length_b   6.855
_cell_length_c   4.643
_cell_angle_alpha   79.678
_cell_angle_beta   79.678
_cell_angle_gamma   43.305
_symmetry_Int_Tables_number   1
_cell_volume   146.844
_cell_formula_units_Z   6
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
  Si  Si0  1  0.692  0.981  0.330  1.0
  Si  Si1  1  0.308  0.019  0.670  1.0
  Si  Si2  1  0.358  0.642  0.250  1.0
  Si  Si3  1  0.981  0.692  0.830  1.0
  Si  Si4  1  0.642  0.358  0.750  1.0
  Si  Si5  1  0.019  0.308  0.170  1.0
  O  O6  1  0.963  0.219  0.540  1.0
  O  O7  1  0.302  0.549  0.961  1.0
  O  O8  1  0.219  0.963  0.040  1.0
  O  O9  1  0.698  0.451  0.039  1.0
  O  O10  1  0.860  0.657  0.181  1.0
  O  O11  1  0.343  0.140  0.319  1.0
  O  O12  1  0.140  0.343  0.819  1.0
  O  O13  1  0.037  0.781  0.460  1.0
  O  O14  1  0.657  0.860  0.681  1.0
  O  O15  1  0.549  0.302  0.461  1.0
  O  O16  1  0.781  0.037  0.960  1.0
  O  O17  1  0.451  0.698  0.539  1.0
[/CIF]
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The material described by SiO2 is Rutile-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. In the second Si site, Si(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Si(2) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Si(1) and two equivalent Si(2) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to three equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.855
_cell_length_b   6.855
_cell_length_c   4.643
_cell_angle_alpha   79.678
_cell_angle_beta   79.678
_cell_angle_gamma   43.305
_symmetry_Int_Tables_number   1
_cell_volume   146.844
_cell_formula_units_Z   6
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
  Si  Si0  1  0.692  0.981  0.330  1.0
  Si  Si1  1  0.308  0.019  0.670  1.0
  Si  Si2  1  0.358  0.642  0.250  1.0
  Si  Si3  1  0.981  0.692  0.830  1.0
  Si  Si4  1  0.642  0.358  0.750  1.0
  Si  Si5  1  0.019  0.308  0.170  1.0
  O  O6  1  0.963  0.219  0.540  1.0
  O  O7  1  0.302  0.549  0.961  1.0
  O  O8  1  0.219  0.963  0.040  1.0
  O  O9  1  0.698  0.451  0.039  1.0
  O  O10  1  0.860  0.657  0.181  1.0
  O  O11  1  0.343  0.140  0.319  1.0
  O  O12  1  0.140  0.343  0.819  1.0
  O  O13  1  0.037  0.781  0.460  1.0
  O  O14  1  0.657  0.860  0.681  1.0
  O  O15  1  0.549  0.302  0.461  1.0
  O  O16  1  0.781  0.037  0.960  1.0
  O  O17  1  0.451  0.698  0.539  1.0
[/CIF]
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