The crystal structure described by BaTiO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   4.057
_cell_length_c   4.057
_cell_angle_alpha   90.255
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   65.573
_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
  Ba  Ba0  1  0.000  0.003  0.997  1.0
  Ti  Ti1  1  0.500  0.519  0.481  1.0
  O  O2  1  0.500  0.491  0.022  1.0
  O  O3  1  0.500  0.978  0.509  1.0
  O  O4  1  0.000  0.488  0.512  1.0
[/CIF]
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The crystal structure described by BaTiO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   4.057
_cell_length_c   4.057
_cell_angle_alpha   90.255
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   65.573
_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
  Ba  Ba0  1  0.000  0.003  0.997  1.0
  Ti  Ti1  1  0.500  0.519  0.481  1.0
  O  O2  1  0.500  0.491  0.022  1.0
  O  O3  1  0.500  0.978  0.509  1.0
  O  O4  1  0.000  0.488  0.512  1.0
[/CIF]
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