The material described by Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Sb(2), four equivalent Sb(1), and one O(1) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent Sb(2) and four equivalent H(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one Sb(1), four equivalent Sb(2), and one H(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ba(4), four equivalent Ba(1), and four equivalent Ba(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(3), and four equivalent Ba(4) atoms. H(1) is bonded to one Ba(4) and four equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8Sb4H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.336
_cell_length_b   19.336
_cell_length_c   19.336
_cell_angle_alpha   164.357
_cell_angle_beta   164.357
_cell_angle_gamma   22.192
_symmetry_Int_Tables_number   1
_cell_volume   525.516
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.915  0.915  0.000  1.0
  Ba  Ba3  1  0.085  0.085  0.000  1.0
  Ba  Ba4  1  0.250  0.750  0.500  1.0
  Ba  Ba5  1  0.750  0.250  0.500  1.0
  Ba  Ba6  1  0.659  0.659  0.000  1.0
  Ba  Ba7  1  0.341  0.341  0.000  1.0
  Sb  Sb8  1  0.567  0.567  0.000  1.0
  Sb  Sb9  1  0.433  0.433  0.000  1.0
  Sb  Sb10  1  0.820  0.820  0.000  1.0
  Sb  Sb11  1  0.180  0.180  0.000  1.0
  H  H12  1  0.729  0.729  0.000  1.0
  H  H13  1  0.271  0.271  0.000  1.0
  O  O14  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Sb(2), four equivalent Sb(1), and one O(1) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent Sb(2) and four equivalent H(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one Sb(1), four equivalent Sb(2), and one H(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ba(4), four equivalent Ba(1), and four equivalent Ba(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(3), and four equivalent Ba(4) atoms. H(1) is bonded to one Ba(4) and four equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8Sb4H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.336
_cell_length_b   19.336
_cell_length_c   19.336
_cell_angle_alpha   164.357
_cell_angle_beta   164.357
_cell_angle_gamma   22.192
_symmetry_Int_Tables_number   1
_cell_volume   525.516
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.915  0.915  0.000  1.0
  Ba  Ba3  1  0.085  0.085  0.000  1.0
  Ba  Ba4  1  0.250  0.750  0.500  1.0
  Ba  Ba5  1  0.750  0.250  0.500  1.0
  Ba  Ba6  1  0.659  0.659  0.000  1.0
  Ba  Ba7  1  0.341  0.341  0.000  1.0
  Sb  Sb8  1  0.567  0.567  0.000  1.0
  Sb  Sb9  1  0.433  0.433  0.000  1.0
  Sb  Sb10  1  0.820  0.820  0.000  1.0
  Sb  Sb11  1  0.180  0.180  0.000  1.0
  H  H12  1  0.729  0.729  0.000  1.0
  H  H13  1  0.271  0.271  0.000  1.0
  O  O14  1  0.000  0.000  0.000  1.0
[/CIF]
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