The structure described by BaO3Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent O(4), two equivalent O(6), one Cl(1), and three equivalent Cl(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one O(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one O(2) and one O(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cl(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one O(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 1-coordinate geometry to one Ba(2) and one O(5) atom. In the second Cl site, Cl(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form distorted corner-sharing ClBa4 trigonal pyramids. is represented by the CIF card [CIF]
data_BaClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   4.924
_cell_length_c   9.162
_cell_angle_alpha   78.571
_cell_angle_beta   86.636
_cell_angle_gamma   87.405
_symmetry_Int_Tables_number   1
_cell_volume   203.720
_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  0.752  0.823  0.286  1.0
  Ba  Ba1  1  0.220  0.311  0.784  1.0
  Cl  Cl2  1  0.358  0.371  0.113  1.0
  Cl  Cl3  1  0.744  0.838  0.916  1.0
  O  O4  1  0.252  0.822  0.488  1.0
  O  O5  1  0.723  0.273  0.414  1.0
  O  O6  1  0.730  0.203  0.567  1.0
  O  O7  1  0.243  0.866  0.624  1.0
  O  O8  1  0.244  0.049  0.176  1.0
  O  O9  1  0.734  0.443  0.631  1.0
[/CIF]
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The structure described by BaO3Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent O(4), two equivalent O(6), one Cl(1), and three equivalent Cl(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one O(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one O(2) and one O(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cl(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one O(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 1-coordinate geometry to one Ba(2) and one O(5) atom. In the second Cl site, Cl(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form distorted corner-sharing ClBa4 trigonal pyramids. is represented by the CIF card [CIF]
data_BaClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   4.924
_cell_length_c   9.162
_cell_angle_alpha   78.571
_cell_angle_beta   86.636
_cell_angle_gamma   87.405
_symmetry_Int_Tables_number   1
_cell_volume   203.720
_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  0.752  0.823  0.286  1.0
  Ba  Ba1  1  0.220  0.311  0.784  1.0
  Cl  Cl2  1  0.358  0.371  0.113  1.0
  Cl  Cl3  1  0.744  0.838  0.916  1.0
  O  O4  1  0.252  0.822  0.488  1.0
  O  O5  1  0.723  0.273  0.414  1.0
  O  O6  1  0.730  0.203  0.567  1.0
  O  O7  1  0.243  0.866  0.624  1.0
  O  O8  1  0.244  0.049  0.176  1.0
  O  O9  1  0.734  0.443  0.631  1.0
[/CIF]
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