The structure described by Ba2TbTaO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Ta(1)O6 octahedra. Tb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. 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 Tb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Tb(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Tb(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TbTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.046
_cell_length_b   6.046
_cell_length_c   6.046
_cell_angle_alpha   120.224
_cell_angle_beta   120.224
_cell_angle_gamma   89.612
_symmetry_Int_Tables_number   1
_cell_volume   155.778
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.265  0.204  0.469  1.0
  O  O5  1  0.735  0.796  0.531  1.0
  O  O6  1  0.204  0.735  0.939  1.0
  O  O7  1  0.796  0.265  0.061  1.0
  O  O8  1  0.235  0.235  0.000  1.0
  O  O9  1  0.765  0.765  0.000  1.0
[/CIF]
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The structure described by Ba2TbTaO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Ta(1)O6 octahedra. Tb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. 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 Tb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Tb(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Tb(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TbTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.046
_cell_length_b   6.046
_cell_length_c   6.046
_cell_angle_alpha   120.224
_cell_angle_beta   120.224
_cell_angle_gamma   89.612
_symmetry_Int_Tables_number   1
_cell_volume   155.778
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.265  0.204  0.469  1.0
  O  O5  1  0.735  0.796  0.531  1.0
  O  O6  1  0.204  0.735  0.939  1.0
  O  O7  1  0.796  0.265  0.061  1.0
  O  O8  1  0.235  0.235  0.000  1.0
  O  O9  1  0.765  0.765  0.000  1.0
[/CIF]
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