The crystal structure described by BaH4O3 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(3), and four equivalent O(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(3) 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(3) atoms. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Ba(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and two equivalent H(3) atoms. is represented by the CIF card [CIF]
data_BaH4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   6.281
_cell_length_c   6.894
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.245
_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  0.648  0.753  1.0
  Ba  Ba1  1  0.000  0.352  0.253  1.0
  H  H2  1  0.500  0.303  0.611  1.0
  H  H3  1  0.500  0.697  0.111  1.0
  H  H4  1  0.500  0.986  0.584  1.0
  H  H5  1  0.500  0.014  0.084  1.0
  H  H6  1  0.201  0.125  0.810  1.0
  H  H7  1  0.799  0.875  0.310  1.0
  H  H8  1  0.201  0.875  0.310  1.0
  H  H9  1  0.799  0.125  0.810  1.0
  O  O10  1  0.000  0.204  0.865  1.0
  O  O11  1  0.500  0.566  0.037  1.0
  O  O12  1  0.500  0.972  0.724  1.0
  O  O13  1  0.500  0.028  0.224  1.0
  O  O14  1  0.000  0.796  0.365  1.0
  O  O15  1  0.500  0.434  0.537  1.0
[/CIF]
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The crystal structure described by BaH4O3 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(3), and four equivalent O(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(3) 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(3) atoms. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Ba(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and two equivalent H(3) atoms. is represented by the CIF card [CIF]
data_BaH4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   6.281
_cell_length_c   6.894
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.245
_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  0.648  0.753  1.0
  Ba  Ba1  1  0.000  0.352  0.253  1.0
  H  H2  1  0.500  0.303  0.611  1.0
  H  H3  1  0.500  0.697  0.111  1.0
  H  H4  1  0.500  0.986  0.584  1.0
  H  H5  1  0.500  0.014  0.084  1.0
  H  H6  1  0.201  0.125  0.810  1.0
  H  H7  1  0.799  0.875  0.310  1.0
  H  H8  1  0.201  0.875  0.310  1.0
  H  H9  1  0.799  0.125  0.810  1.0
  O  O10  1  0.000  0.204  0.865  1.0
  O  O11  1  0.500  0.566  0.037  1.0
  O  O12  1  0.500  0.972  0.724  1.0
  O  O13  1  0.500  0.028  0.224  1.0
  O  O14  1  0.000  0.796  0.365  1.0
  O  O15  1  0.500  0.434  0.537  1.0
[/CIF]
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