The material described by Ba(HCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one H(1), one H(2), three equivalent Cl(1), and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing BaH2Cl6 hexagonal bipyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ba(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba(HCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   7.162
_cell_length_c   10.713
_cell_angle_alpha   49.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   498.301
_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  0.249  0.844  0.154  1.0
  Ba  Ba1  1  0.751  0.156  0.846  1.0
  Ba  Ba2  1  0.749  0.156  0.346  1.0
  Ba  Ba3  1  0.251  0.844  0.654  1.0
  H  H4  1  0.887  0.613  0.021  1.0
  H  H5  1  0.113  0.387  0.979  1.0
  H  H6  1  0.387  0.387  0.479  1.0
  H  H7  1  0.613  0.613  0.521  1.0
  H  H8  1  0.392  0.656  1.000  1.0
  H  H9  1  0.608  0.344  0.000  1.0
  H  H10  1  0.892  0.344  0.500  1.0
  H  H11  1  0.108  0.656  0.500  1.0
  Cl  Cl12  1  0.921  0.040  0.149  1.0
  Cl  Cl13  1  0.079  0.960  0.851  1.0
  Cl  Cl14  1  0.421  0.960  0.351  1.0
  Cl  Cl15  1  0.579  0.040  0.649  1.0
  Cl  Cl16  1  0.584  0.667  0.147  1.0
  Cl  Cl17  1  0.416  0.333  0.853  1.0
  Cl  Cl18  1  0.084  0.333  0.353  1.0
  Cl  Cl19  1  0.916  0.667  0.647  1.0
[/CIF]
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The material described by Ba(HCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one H(1), one H(2), three equivalent Cl(1), and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing BaH2Cl6 hexagonal bipyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ba(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba(HCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   7.162
_cell_length_c   10.713
_cell_angle_alpha   49.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   498.301
_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  0.249  0.844  0.154  1.0
  Ba  Ba1  1  0.751  0.156  0.846  1.0
  Ba  Ba2  1  0.749  0.156  0.346  1.0
  Ba  Ba3  1  0.251  0.844  0.654  1.0
  H  H4  1  0.887  0.613  0.021  1.0
  H  H5  1  0.113  0.387  0.979  1.0
  H  H6  1  0.387  0.387  0.479  1.0
  H  H7  1  0.613  0.613  0.521  1.0
  H  H8  1  0.392  0.656  1.000  1.0
  H  H9  1  0.608  0.344  0.000  1.0
  H  H10  1  0.892  0.344  0.500  1.0
  H  H11  1  0.108  0.656  0.500  1.0
  Cl  Cl12  1  0.921  0.040  0.149  1.0
  Cl  Cl13  1  0.079  0.960  0.851  1.0
  Cl  Cl14  1  0.421  0.960  0.351  1.0
  Cl  Cl15  1  0.579  0.040  0.649  1.0
  Cl  Cl16  1  0.584  0.667  0.147  1.0
  Cl  Cl17  1  0.416  0.333  0.853  1.0
  Cl  Cl18  1  0.084  0.333  0.353  1.0
  Cl  Cl19  1  0.916  0.667  0.647  1.0
[/CIF]
.