The compound described by Ba2H3I crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent I(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ba(1) atoms to form HBa4 trigonal pyramids that share corners with three equivalent H(2)Ba6 octahedra, corners with six equivalent I(1)Ba6 octahedra, corners with six equivalent H(1)Ba4 trigonal pyramids, edges with three equivalent I(1)Ba6 octahedra, edges with three equivalent H(1)Ba4 trigonal pyramids, and faces with three equivalent H(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second H site, H(2) is bonded to six equivalent Ba(1) atoms to form HBa6 octahedra that share corners with twelve equivalent I(1)Ba6 octahedra, corners with six equivalent H(1)Ba4 trigonal pyramids, edges with six equivalent H(2)Ba6 octahedra, faces with two equivalent I(1)Ba6 octahedra, and faces with six equivalent H(1)Ba4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. I(1) is bonded to six equivalent Ba(1) atoms to form distorted IBa6 octahedra that share corners with twelve equivalent H(2)Ba6 octahedra, corners with twelve equivalent H(1)Ba4 trigonal pyramids, edges with six equivalent I(1)Ba6 octahedra, edges with six equivalent H(1)Ba4 trigonal pyramids, and faces with two equivalent H(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF card [CIF]
data_Ba2H3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.536
_cell_length_b   4.536
_cell_length_c   8.120
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.705
_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  0.667  0.333  0.685  1.0
  Ba  Ba1  1  0.333  0.667  0.315  1.0
  H  H2  1  0.667  0.333  0.356  1.0
  H  H3  1  0.333  0.667  0.644  1.0
  H  H4  1  0.000  0.000  0.500  1.0
  I  I5  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ba2H3I crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent I(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ba(1) atoms to form HBa4 trigonal pyramids that share corners with three equivalent H(2)Ba6 octahedra, corners with six equivalent I(1)Ba6 octahedra, corners with six equivalent H(1)Ba4 trigonal pyramids, edges with three equivalent I(1)Ba6 octahedra, edges with three equivalent H(1)Ba4 trigonal pyramids, and faces with three equivalent H(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second H site, H(2) is bonded to six equivalent Ba(1) atoms to form HBa6 octahedra that share corners with twelve equivalent I(1)Ba6 octahedra, corners with six equivalent H(1)Ba4 trigonal pyramids, edges with six equivalent H(2)Ba6 octahedra, faces with two equivalent I(1)Ba6 octahedra, and faces with six equivalent H(1)Ba4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. I(1) is bonded to six equivalent Ba(1) atoms to form distorted IBa6 octahedra that share corners with twelve equivalent H(2)Ba6 octahedra, corners with twelve equivalent H(1)Ba4 trigonal pyramids, edges with six equivalent I(1)Ba6 octahedra, edges with six equivalent H(1)Ba4 trigonal pyramids, and faces with two equivalent H(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF card [CIF]
data_Ba2H3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.536
_cell_length_b   4.536
_cell_length_c   8.120
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.705
_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  0.667  0.333  0.685  1.0
  Ba  Ba1  1  0.333  0.667  0.315  1.0
  H  H2  1  0.667  0.333  0.356  1.0
  H  H3  1  0.333  0.667  0.644  1.0
  H  H4  1  0.000  0.000  0.500  1.0
  I  I5  1  0.000  0.000  0.000  1.0
[/CIF]
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