The material structure described by Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with ten equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, faces with two equivalent Te(1)O6 octahedra, and faces with two equivalent Te(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), two equivalent O(3), two equivalent O(5), three equivalent O(2), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(1)O12 cuboctahedra, corners with seven equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, faces with three equivalent Bi(1)O6 octahedra, and faces with three equivalent Te(2)O6 octahedra. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TeO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Bi(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Bi(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(2), one Bi(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Te(2) atom to form a mixture of distorted edge and face-sharing OBa4Te square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Bi2(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.542
_cell_length_b   10.542
_cell_length_c   10.542
_cell_angle_alpha   146.542
_cell_angle_beta   131.654
_cell_angle_gamma   60.071
_symmetry_Int_Tables_number   1
_cell_volume   478.167
_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  0.779  0.500  0.279  1.0
  Ba  Ba1  1  0.388  0.154  0.233  1.0
  Ba  Ba2  1  0.079  0.846  0.233  1.0
  Ba  Ba3  1  0.221  0.500  0.721  1.0
  Ba  Ba4  1  0.921  0.154  0.767  1.0
  Ba  Ba5  1  0.612  0.846  0.767  1.0
  Bi  Bi6  1  0.666  0.666  0.000  1.0
  Bi  Bi7  1  0.334  0.334  0.000  1.0
  Te  Te8  1  0.500  0.000  0.500  1.0
  Te  Te9  1  0.169  0.669  0.500  1.0
  Te  Te10  1  0.831  0.331  0.500  1.0
  O  O11  1  0.722  0.000  0.722  1.0
  O  O12  1  0.399  0.669  0.731  1.0
  O  O13  1  0.062  0.331  0.731  1.0
  O  O14  1  0.578  0.847  0.269  1.0
  O  O15  1  0.245  0.515  0.270  1.0
  O  O16  1  0.906  0.180  0.274  1.0
  O  O17  1  0.422  0.692  0.269  1.0
  O  O18  1  0.094  0.368  0.274  1.0
  O  O19  1  0.755  0.025  0.270  1.0
  O  O20  1  0.278  0.000  0.278  1.0
  O  O21  1  0.938  0.669  0.269  1.0
  O  O22  1  0.601  0.331  0.269  1.0
  O  O23  1  0.422  0.153  0.731  1.0
  O  O24  1  0.094  0.820  0.726  1.0
  O  O25  1  0.755  0.485  0.730  1.0
  O  O26  1  0.578  0.308  0.731  1.0
  O  O27  1  0.245  0.975  0.730  1.0
  O  O28  1  0.906  0.632  0.726  1.0
[/CIF]
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The material structure described by Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with ten equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, faces with two equivalent Te(1)O6 octahedra, and faces with two equivalent Te(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), two equivalent O(3), two equivalent O(5), three equivalent O(2), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(1)O12 cuboctahedra, corners with seven equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, faces with three equivalent Bi(1)O6 octahedra, and faces with three equivalent Te(2)O6 octahedra. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TeO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Bi(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Bi(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(2), one Bi(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Te(2) atom to form a mixture of distorted edge and face-sharing OBa4Te square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Bi2(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.542
_cell_length_b   10.542
_cell_length_c   10.542
_cell_angle_alpha   146.542
_cell_angle_beta   131.654
_cell_angle_gamma   60.071
_symmetry_Int_Tables_number   1
_cell_volume   478.167
_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  0.779  0.500  0.279  1.0
  Ba  Ba1  1  0.388  0.154  0.233  1.0
  Ba  Ba2  1  0.079  0.846  0.233  1.0
  Ba  Ba3  1  0.221  0.500  0.721  1.0
  Ba  Ba4  1  0.921  0.154  0.767  1.0
  Ba  Ba5  1  0.612  0.846  0.767  1.0
  Bi  Bi6  1  0.666  0.666  0.000  1.0
  Bi  Bi7  1  0.334  0.334  0.000  1.0
  Te  Te8  1  0.500  0.000  0.500  1.0
  Te  Te9  1  0.169  0.669  0.500  1.0
  Te  Te10  1  0.831  0.331  0.500  1.0
  O  O11  1  0.722  0.000  0.722  1.0
  O  O12  1  0.399  0.669  0.731  1.0
  O  O13  1  0.062  0.331  0.731  1.0
  O  O14  1  0.578  0.847  0.269  1.0
  O  O15  1  0.245  0.515  0.270  1.0
  O  O16  1  0.906  0.180  0.274  1.0
  O  O17  1  0.422  0.692  0.269  1.0
  O  O18  1  0.094  0.368  0.274  1.0
  O  O19  1  0.755  0.025  0.270  1.0
  O  O20  1  0.278  0.000  0.278  1.0
  O  O21  1  0.938  0.669  0.269  1.0
  O  O22  1  0.601  0.331  0.269  1.0
  O  O23  1  0.422  0.153  0.731  1.0
  O  O24  1  0.094  0.820  0.726  1.0
  O  O25  1  0.755  0.485  0.730  1.0
  O  O26  1  0.578  0.308  0.731  1.0
  O  O27  1  0.245  0.975  0.730  1.0
  O  O28  1  0.906  0.632  0.726  1.0
[/CIF]
.