The material structure described by BaCoO3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   5.684
_cell_length_c   5.684
_cell_angle_alpha   119.993
_cell_angle_beta   90.048
_cell_angle_gamma   90.170
_symmetry_Int_Tables_number   1
_cell_volume   131.725
_cell_formula_units_Z   2
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  1.000  0.667  0.333  1.0
  Ba  Ba1  1  0.500  0.333  0.667  1.0
  Co  Co2  1  0.255  1.000  1.000  1.0
  Co  Co3  1  0.745  0.000  0.000  1.0
  O  O4  1  0.999  0.707  0.853  1.0
  O  O5  1  0.500  0.851  0.149  1.0
  O  O6  1  0.000  0.147  0.853  1.0
  O  O7  1  0.001  0.147  0.293  1.0
  O  O8  1  0.499  0.851  0.702  1.0
  O  O9  1  0.501  0.298  0.149  1.0
[/CIF]
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The material structure described by BaCoO3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   5.684
_cell_length_c   5.684
_cell_angle_alpha   119.993
_cell_angle_beta   90.048
_cell_angle_gamma   90.170
_symmetry_Int_Tables_number   1
_cell_volume   131.725
_cell_formula_units_Z   2
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  1.000  0.667  0.333  1.0
  Ba  Ba1  1  0.500  0.333  0.667  1.0
  Co  Co2  1  0.255  1.000  1.000  1.0
  Co  Co3  1  0.745  0.000  0.000  1.0
  O  O4  1  0.999  0.707  0.853  1.0
  O  O5  1  0.500  0.851  0.149  1.0
  O  O6  1  0.000  0.147  0.853  1.0
  O  O7  1  0.001  0.147  0.293  1.0
  O  O8  1  0.499  0.851  0.702  1.0
  O  O9  1  0.501  0.298  0.149  1.0
[/CIF]
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