The material described by BaH4(OCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent Cl(2), and three equivalent Cl(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to two equivalent Ba(1), one H(3), and one H(4) atom. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaH4(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.055
_cell_length_b   6.819
_cell_length_c   9.808
_cell_angle_alpha   47.080
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.437
_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  0.783  0.105  0.854  1.0
  Ba  Ba1  1  0.717  0.105  0.354  1.0
  Ba  Ba2  1  0.217  0.895  0.146  1.0
  Ba  Ba3  1  0.283  0.895  0.646  1.0
  H  H4  1  0.561  0.528  0.618  1.0
  H  H5  1  0.939  0.528  0.118  1.0
  H  H6  1  0.439  0.472  0.382  1.0
  H  H7  1  0.061  0.472  0.882  1.0
  H  H8  1  0.625  0.566  0.457  1.0
  H  H9  1  0.875  0.566  0.957  1.0
  H  H10  1  0.375  0.434  0.543  1.0
  H  H11  1  0.125  0.434  0.043  1.0
  H  H12  1  0.638  0.504  0.900  1.0
  H  H13  1  0.862  0.504  0.400  1.0
  H  H14  1  0.362  0.496  0.100  1.0
  H  H15  1  0.138  0.496  0.600  1.0
  H  H16  1  0.564  0.240  0.012  1.0
  H  H17  1  0.936  0.240  0.512  1.0
  H  H18  1  0.436  0.760  0.988  1.0
  H  H19  1  0.064  0.760  0.488  1.0
  Cl  Cl20  1  0.581  0.927  0.708  1.0
  Cl  Cl21  1  0.919  0.927  0.208  1.0
  Cl  Cl22  1  0.419  0.073  0.292  1.0
  Cl  Cl23  1  0.081  0.073  0.792  1.0
  Cl  Cl24  1  0.603  0.658  0.201  1.0
  Cl  Cl25  1  0.897  0.658  0.701  1.0
  Cl  Cl26  1  0.397  0.342  0.799  1.0
  Cl  Cl27  1  0.103  0.342  0.299  1.0
  O  O28  1  0.640  0.564  0.559  1.0
  O  O29  1  0.860  0.564  0.059  1.0
  O  O30  1  0.360  0.436  0.441  1.0
  O  O31  1  0.140  0.436  0.941  1.0
  O  O32  1  0.647  0.306  0.993  1.0
  O  O33  1  0.853  0.306  0.493  1.0
  O  O34  1  0.353  0.694  0.007  1.0
  O  O35  1  0.147  0.694  0.507  1.0
[/CIF]
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The material described by BaH4(OCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent Cl(2), and three equivalent Cl(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to two equivalent Ba(1), one H(3), and one H(4) atom. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaH4(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.055
_cell_length_b   6.819
_cell_length_c   9.808
_cell_angle_alpha   47.080
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.437
_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  0.783  0.105  0.854  1.0
  Ba  Ba1  1  0.717  0.105  0.354  1.0
  Ba  Ba2  1  0.217  0.895  0.146  1.0
  Ba  Ba3  1  0.283  0.895  0.646  1.0
  H  H4  1  0.561  0.528  0.618  1.0
  H  H5  1  0.939  0.528  0.118  1.0
  H  H6  1  0.439  0.472  0.382  1.0
  H  H7  1  0.061  0.472  0.882  1.0
  H  H8  1  0.625  0.566  0.457  1.0
  H  H9  1  0.875  0.566  0.957  1.0
  H  H10  1  0.375  0.434  0.543  1.0
  H  H11  1  0.125  0.434  0.043  1.0
  H  H12  1  0.638  0.504  0.900  1.0
  H  H13  1  0.862  0.504  0.400  1.0
  H  H14  1  0.362  0.496  0.100  1.0
  H  H15  1  0.138  0.496  0.600  1.0
  H  H16  1  0.564  0.240  0.012  1.0
  H  H17  1  0.936  0.240  0.512  1.0
  H  H18  1  0.436  0.760  0.988  1.0
  H  H19  1  0.064  0.760  0.488  1.0
  Cl  Cl20  1  0.581  0.927  0.708  1.0
  Cl  Cl21  1  0.919  0.927  0.208  1.0
  Cl  Cl22  1  0.419  0.073  0.292  1.0
  Cl  Cl23  1  0.081  0.073  0.792  1.0
  Cl  Cl24  1  0.603  0.658  0.201  1.0
  Cl  Cl25  1  0.897  0.658  0.701  1.0
  Cl  Cl26  1  0.397  0.342  0.799  1.0
  Cl  Cl27  1  0.103  0.342  0.299  1.0
  O  O28  1  0.640  0.564  0.559  1.0
  O  O29  1  0.860  0.564  0.059  1.0
  O  O30  1  0.360  0.436  0.441  1.0
  O  O31  1  0.140  0.436  0.941  1.0
  O  O32  1  0.647  0.306  0.993  1.0
  O  O33  1  0.853  0.306  0.493  1.0
  O  O34  1  0.353  0.694  0.007  1.0
  O  O35  1  0.147  0.694  0.507  1.0
[/CIF]
.