The material described by Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to one H(2), one H(3), two equivalent H(1), two equivalent H(4), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one H(1), one H(2), one H(3), one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one H(3) atom. In the second O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(4) atom. In the third O site, O(1) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(HO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.256
_cell_length_b   7.074
_cell_length_c   10.608
_cell_angle_alpha   58.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   527.381
_cell_formula_units_Z   8
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  0.876  0.352  0.907  1.0
  Ba  Ba1  1  0.624  0.352  0.407  1.0
  Ba  Ba2  1  0.124  0.648  0.093  1.0
  Ba  Ba3  1  0.376  0.648  0.593  1.0
  Ba  Ba4  1  0.954  0.930  0.335  1.0
  Ba  Ba5  1  0.546  0.930  0.835  1.0
  Ba  Ba6  1  0.046  0.070  0.665  1.0
  Ba  Ba7  1  0.454  0.070  0.165  1.0
  H  H8  1  0.104  0.668  0.716  1.0
  H  H9  1  0.396  0.668  0.216  1.0
  H  H10  1  0.896  0.332  0.284  1.0
  H  H11  1  0.604  0.332  0.784  1.0
  H  H12  1  0.156  0.198  0.029  1.0
  H  H13  1  0.344  0.198  0.529  1.0
  H  H14  1  0.844  0.802  0.971  1.0
  H  H15  1  0.656  0.802  0.471  1.0
  H  H16  1  0.256  0.171  0.851  1.0
  H  H17  1  0.244  0.171  0.351  1.0
  H  H18  1  0.744  0.829  0.149  1.0
  H  H19  1  0.756  0.829  0.649  1.0
  H  H20  1  0.195  0.553  0.396  1.0
  H  H21  1  0.305  0.553  0.896  1.0
  H  H22  1  0.805  0.447  0.604  1.0
  H  H23  1  0.695  0.447  0.104  1.0
  O  O24  1  0.029  0.697  0.635  1.0
  O  O25  1  0.471  0.697  0.135  1.0
  O  O26  1  0.971  0.303  0.365  1.0
  O  O27  1  0.529  0.303  0.865  1.0
  O  O28  1  0.142  0.255  0.097  1.0
  O  O29  1  0.358  0.255  0.597  1.0
  O  O30  1  0.858  0.745  0.903  1.0
  O  O31  1  0.642  0.745  0.403  1.0
  O  O32  1  0.155  0.104  0.902  1.0
  O  O33  1  0.345  0.104  0.402  1.0
  O  O34  1  0.845  0.896  0.098  1.0
  O  O35  1  0.655  0.896  0.598  1.0
  O  O36  1  0.219  0.710  0.326  1.0
  O  O37  1  0.281  0.710  0.826  1.0
  O  O38  1  0.781  0.290  0.674  1.0
  O  O39  1  0.719  0.290  0.174  1.0
[/CIF]
.
The material described by Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to one H(2), one H(3), two equivalent H(1), two equivalent H(4), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one H(1), one H(2), one H(3), one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one H(3) atom. In the second O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(4) atom. In the third O site, O(1) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(HO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.256
_cell_length_b   7.074
_cell_length_c   10.608
_cell_angle_alpha   58.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   527.381
_cell_formula_units_Z   8
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  0.876  0.352  0.907  1.0
  Ba  Ba1  1  0.624  0.352  0.407  1.0
  Ba  Ba2  1  0.124  0.648  0.093  1.0
  Ba  Ba3  1  0.376  0.648  0.593  1.0
  Ba  Ba4  1  0.954  0.930  0.335  1.0
  Ba  Ba5  1  0.546  0.930  0.835  1.0
  Ba  Ba6  1  0.046  0.070  0.665  1.0
  Ba  Ba7  1  0.454  0.070  0.165  1.0
  H  H8  1  0.104  0.668  0.716  1.0
  H  H9  1  0.396  0.668  0.216  1.0
  H  H10  1  0.896  0.332  0.284  1.0
  H  H11  1  0.604  0.332  0.784  1.0
  H  H12  1  0.156  0.198  0.029  1.0
  H  H13  1  0.344  0.198  0.529  1.0
  H  H14  1  0.844  0.802  0.971  1.0
  H  H15  1  0.656  0.802  0.471  1.0
  H  H16  1  0.256  0.171  0.851  1.0
  H  H17  1  0.244  0.171  0.351  1.0
  H  H18  1  0.744  0.829  0.149  1.0
  H  H19  1  0.756  0.829  0.649  1.0
  H  H20  1  0.195  0.553  0.396  1.0
  H  H21  1  0.305  0.553  0.896  1.0
  H  H22  1  0.805  0.447  0.604  1.0
  H  H23  1  0.695  0.447  0.104  1.0
  O  O24  1  0.029  0.697  0.635  1.0
  O  O25  1  0.471  0.697  0.135  1.0
  O  O26  1  0.971  0.303  0.365  1.0
  O  O27  1  0.529  0.303  0.865  1.0
  O  O28  1  0.142  0.255  0.097  1.0
  O  O29  1  0.358  0.255  0.597  1.0
  O  O30  1  0.858  0.745  0.903  1.0
  O  O31  1  0.642  0.745  0.403  1.0
  O  O32  1  0.155  0.104  0.902  1.0
  O  O33  1  0.345  0.104  0.402  1.0
  O  O34  1  0.845  0.896  0.098  1.0
  O  O35  1  0.655  0.896  0.598  1.0
  O  O36  1  0.219  0.710  0.326  1.0
  O  O37  1  0.281  0.710  0.826  1.0
  O  O38  1  0.781  0.290  0.674  1.0
  O  O39  1  0.719  0.290  0.174  1.0
[/CIF]
.