The crystal structure described by BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. H(1) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent H(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaH2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   6.146
_cell_length_c   6.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.541
_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  0.000  0.164  0.745  1.0
  Ba  Ba1  1  0.000  0.836  0.245  1.0
  H  H2  1  0.206  0.632  0.801  1.0
  H  H3  1  0.794  0.632  0.801  1.0
  H  H4  1  0.794  0.368  0.301  1.0
  H  H5  1  0.206  0.368  0.301  1.0
  O  O6  1  0.000  0.717  0.847  1.0
  O  O7  1  0.000  0.283  0.347  1.0
  O  O8  1  0.500  0.471  0.742  1.0
  O  O9  1  0.500  0.529  0.242  1.0
  O  O10  1  0.500  0.943  0.523  1.0
  O  O11  1  0.500  0.057  0.023  1.0
[/CIF]
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The crystal structure described by BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. H(1) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent H(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaH2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   6.146
_cell_length_c   6.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.541
_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  0.000  0.164  0.745  1.0
  Ba  Ba1  1  0.000  0.836  0.245  1.0
  H  H2  1  0.206  0.632  0.801  1.0
  H  H3  1  0.794  0.632  0.801  1.0
  H  H4  1  0.794  0.368  0.301  1.0
  H  H5  1  0.206  0.368  0.301  1.0
  O  O6  1  0.000  0.717  0.847  1.0
  O  O7  1  0.000  0.283  0.347  1.0
  O  O8  1  0.500  0.471  0.742  1.0
  O  O9  1  0.500  0.529  0.242  1.0
  O  O10  1  0.500  0.943  0.523  1.0
  O  O11  1  0.500  0.057  0.023  1.0
[/CIF]
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