The crystal structure described by BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_BaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   5.692
_cell_length_c   12.708
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.465
_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
  Ba  Ba0  1  0.729  0.816  0.858  1.0
  Ba  Ba1  1  0.229  0.684  0.142  1.0
  Ba  Ba2  1  0.271  0.316  0.642  1.0
  Ba  Ba3  1  0.771  0.184  0.358  1.0
  Si  Si4  1  0.181  0.303  0.927  1.0
  Si  Si5  1  0.681  0.197  0.073  1.0
  Si  Si6  1  0.819  0.803  0.573  1.0
  Si  Si7  1  0.319  0.697  0.427  1.0
  O  O8  1  0.240  0.580  0.906  1.0
  O  O9  1  0.740  0.920  0.094  1.0
  O  O10  1  0.760  0.080  0.594  1.0
  O  O11  1  0.260  0.420  0.406  1.0
  O  O12  1  0.250  0.122  0.833  1.0
  O  O13  1  0.750  0.378  0.167  1.0
  O  O14  1  0.750  0.622  0.667  1.0
  O  O15  1  0.250  0.878  0.333  1.0
  O  O16  1  0.671  0.723  0.457  1.0
  O  O17  1  0.171  0.777  0.543  1.0
  O  O18  1  0.329  0.223  0.043  1.0
  O  O19  1  0.829  0.277  0.957  1.0
[/CIF]
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The crystal structure described by BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_BaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   5.692
_cell_length_c   12.708
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.465
_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
  Ba  Ba0  1  0.729  0.816  0.858  1.0
  Ba  Ba1  1  0.229  0.684  0.142  1.0
  Ba  Ba2  1  0.271  0.316  0.642  1.0
  Ba  Ba3  1  0.771  0.184  0.358  1.0
  Si  Si4  1  0.181  0.303  0.927  1.0
  Si  Si5  1  0.681  0.197  0.073  1.0
  Si  Si6  1  0.819  0.803  0.573  1.0
  Si  Si7  1  0.319  0.697  0.427  1.0
  O  O8  1  0.240  0.580  0.906  1.0
  O  O9  1  0.740  0.920  0.094  1.0
  O  O10  1  0.760  0.080  0.594  1.0
  O  O11  1  0.260  0.420  0.406  1.0
  O  O12  1  0.250  0.122  0.833  1.0
  O  O13  1  0.750  0.378  0.167  1.0
  O  O14  1  0.750  0.622  0.667  1.0
  O  O15  1  0.250  0.878  0.333  1.0
  O  O16  1  0.671  0.723  0.457  1.0
  O  O17  1  0.171  0.777  0.543  1.0
  O  O18  1  0.329  0.223  0.043  1.0
  O  O19  1  0.829  0.277  0.957  1.0
[/CIF]
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