The material structure described by Ba3Bi2TeO9 is Krennerite-derived structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ba3Bi2TeO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.265
_cell_length_b   6.265
_cell_length_c   15.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   511.680
_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  0.333  0.667  0.082  1.0
  Ba  Ba1  1  0.667  0.333  0.918  1.0
  Ba  Ba2  1  0.333  0.667  0.582  1.0
  Ba  Ba3  1  0.667  0.333  0.418  1.0
  Ba  Ba4  1  0.000  0.000  0.250  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.833  1.0
  Bi  Bi7  1  0.667  0.333  0.167  1.0
  Bi  Bi8  1  0.333  0.667  0.333  1.0
  Bi  Bi9  1  0.667  0.333  0.667  1.0
  Te  Te10  1  0.000  0.000  0.000  1.0
  Te  Te11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.918  0.710  0.575  1.0
  O  O13  1  0.000  0.556  0.250  1.0
  O  O14  1  0.207  0.290  0.925  1.0
  O  O15  1  0.918  0.207  0.075  1.0
  O  O16  1  0.793  0.082  0.575  1.0
  O  O17  1  0.793  0.710  0.075  1.0
  O  O18  1  0.710  0.793  0.425  1.0
  O  O19  1  0.444  0.000  0.750  1.0
  O  O20  1  0.556  0.556  0.750  1.0
  O  O21  1  0.290  0.207  0.575  1.0
  O  O22  1  0.082  0.290  0.425  1.0
  O  O23  1  0.207  0.918  0.425  1.0
  O  O24  1  0.290  0.082  0.075  1.0
  O  O25  1  0.556  0.000  0.250  1.0
  O  O26  1  0.444  0.444  0.250  1.0
  O  O27  1  0.000  0.444  0.750  1.0
  O  O28  1  0.082  0.793  0.925  1.0
  O  O29  1  0.710  0.918  0.925  1.0
[/CIF]
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The material structure described by Ba3Bi2TeO9 is Krennerite-derived structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ba3Bi2TeO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.265
_cell_length_b   6.265
_cell_length_c   15.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   511.680
_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  0.333  0.667  0.082  1.0
  Ba  Ba1  1  0.667  0.333  0.918  1.0
  Ba  Ba2  1  0.333  0.667  0.582  1.0
  Ba  Ba3  1  0.667  0.333  0.418  1.0
  Ba  Ba4  1  0.000  0.000  0.250  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.833  1.0
  Bi  Bi7  1  0.667  0.333  0.167  1.0
  Bi  Bi8  1  0.333  0.667  0.333  1.0
  Bi  Bi9  1  0.667  0.333  0.667  1.0
  Te  Te10  1  0.000  0.000  0.000  1.0
  Te  Te11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.918  0.710  0.575  1.0
  O  O13  1  0.000  0.556  0.250  1.0
  O  O14  1  0.207  0.290  0.925  1.0
  O  O15  1  0.918  0.207  0.075  1.0
  O  O16  1  0.793  0.082  0.575  1.0
  O  O17  1  0.793  0.710  0.075  1.0
  O  O18  1  0.710  0.793  0.425  1.0
  O  O19  1  0.444  0.000  0.750  1.0
  O  O20  1  0.556  0.556  0.750  1.0
  O  O21  1  0.290  0.207  0.575  1.0
  O  O22  1  0.082  0.290  0.425  1.0
  O  O23  1  0.207  0.918  0.425  1.0
  O  O24  1  0.290  0.082  0.075  1.0
  O  O25  1  0.556  0.000  0.250  1.0
  O  O26  1  0.444  0.444  0.250  1.0
  O  O27  1  0.000  0.444  0.750  1.0
  O  O28  1  0.082  0.793  0.925  1.0
  O  O29  1  0.710  0.918  0.925  1.0
[/CIF]
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