The compound described by Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), and three equivalent Cl(2) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal planar geometry to three equivalent Ba(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   7.392
_cell_length_c   19.214
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   891.691
_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  0.250  0.157  0.023  1.0
  Ba  Ba1  1  0.250  0.681  0.107  1.0
  Ba  Ba2  1  0.750  0.045  0.164  1.0
  Ba  Ba3  1  0.250  0.545  0.336  1.0
  Ba  Ba4  1  0.750  0.181  0.393  1.0
  Ba  Ba5  1  0.750  0.657  0.477  1.0
  Ba  Ba6  1  0.250  0.343  0.523  1.0
  Ba  Ba7  1  0.250  0.819  0.607  1.0
  Ba  Ba8  1  0.750  0.455  0.664  1.0
  Ba  Ba9  1  0.250  0.955  0.836  1.0
  Ba  Ba10  1  0.750  0.319  0.893  1.0
  Ba  Ba11  1  0.750  0.843  0.977  1.0
  Cl  Cl12  1  0.750  0.408  0.058  1.0
  Cl  Cl13  1  0.250  0.211  0.232  1.0
  Cl  Cl14  1  0.750  0.711  0.268  1.0
  Cl  Cl15  1  0.250  0.908  0.442  1.0
  Cl  Cl16  1  0.750  0.092  0.558  1.0
  Cl  Cl17  1  0.250  0.289  0.732  1.0
  Cl  Cl18  1  0.750  0.789  0.768  1.0
  Cl  Cl19  1  0.250  0.592  0.942  1.0
  O  O20  1  0.500  0.916  0.081  1.0
  O  O21  1  0.000  0.916  0.081  1.0
  O  O22  1  1.000  0.416  0.419  1.0
  O  O23  1  0.500  0.416  0.419  1.0
  O  O24  1  0.500  0.584  0.581  1.0
  O  O25  1  0.000  0.584  0.581  1.0
  O  O26  1  1.000  0.084  0.919  1.0
  O  O27  1  0.500  0.084  0.919  1.0
[/CIF]
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The compound described by Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), and three equivalent Cl(2) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal planar geometry to three equivalent Ba(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   7.392
_cell_length_c   19.214
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   891.691
_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  0.250  0.157  0.023  1.0
  Ba  Ba1  1  0.250  0.681  0.107  1.0
  Ba  Ba2  1  0.750  0.045  0.164  1.0
  Ba  Ba3  1  0.250  0.545  0.336  1.0
  Ba  Ba4  1  0.750  0.181  0.393  1.0
  Ba  Ba5  1  0.750  0.657  0.477  1.0
  Ba  Ba6  1  0.250  0.343  0.523  1.0
  Ba  Ba7  1  0.250  0.819  0.607  1.0
  Ba  Ba8  1  0.750  0.455  0.664  1.0
  Ba  Ba9  1  0.250  0.955  0.836  1.0
  Ba  Ba10  1  0.750  0.319  0.893  1.0
  Ba  Ba11  1  0.750  0.843  0.977  1.0
  Cl  Cl12  1  0.750  0.408  0.058  1.0
  Cl  Cl13  1  0.250  0.211  0.232  1.0
  Cl  Cl14  1  0.750  0.711  0.268  1.0
  Cl  Cl15  1  0.250  0.908  0.442  1.0
  Cl  Cl16  1  0.750  0.092  0.558  1.0
  Cl  Cl17  1  0.250  0.289  0.732  1.0
  Cl  Cl18  1  0.750  0.789  0.768  1.0
  Cl  Cl19  1  0.250  0.592  0.942  1.0
  O  O20  1  0.500  0.916  0.081  1.0
  O  O21  1  0.000  0.916  0.081  1.0
  O  O22  1  1.000  0.416  0.419  1.0
  O  O23  1  0.500  0.416  0.419  1.0
  O  O24  1  0.500  0.584  0.581  1.0
  O  O25  1  0.000  0.584  0.581  1.0
  O  O26  1  1.000  0.084  0.919  1.0
  O  O27  1  0.500  0.084  0.919  1.0
[/CIF]
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