The crystal structure described by Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.105
_cell_length_c   6.167
_cell_angle_alpha   59.991
_cell_angle_beta   59.991
_cell_angle_gamma   60.015
_symmetry_Int_Tables_number   1
_cell_volume   162.539
_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  0.751  0.751  0.245  1.0
  Ba  Ba1  1  0.249  0.249  0.755  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.301  0.765  0.195  1.0
  O  O5  1  0.699  0.235  0.805  1.0
  O  O6  1  0.765  0.301  0.195  1.0
  O  O7  1  0.729  0.729  0.711  1.0
  O  O8  1  0.235  0.699  0.805  1.0
  O  O9  1  0.271  0.271  0.289  1.0
[/CIF]
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The crystal structure described by Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.105
_cell_length_c   6.167
_cell_angle_alpha   59.991
_cell_angle_beta   59.991
_cell_angle_gamma   60.015
_symmetry_Int_Tables_number   1
_cell_volume   162.539
_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  0.751  0.751  0.245  1.0
  Ba  Ba1  1  0.249  0.249  0.755  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.301  0.765  0.195  1.0
  O  O5  1  0.699  0.235  0.805  1.0
  O  O6  1  0.765  0.301  0.195  1.0
  O  O7  1  0.729  0.729  0.711  1.0
  O  O8  1  0.235  0.699  0.805  1.0
  O  O9  1  0.271  0.271  0.289  1.0
[/CIF]
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