The compound described by Ta2BiO6F crystallizes in the orthorhombic Imma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Bi(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 33-43°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Bi(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-46°. Bi(1) is bonded to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms to form distorted BiO6F2 hexagonal bipyramids that share edges with two equivalent Bi(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ta(2) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Bi(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ta2BiO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   7.450
_cell_angle_alpha   120.768
_cell_angle_beta   118.929
_cell_angle_gamma   90.270
_symmetry_Int_Tables_number   1
_cell_volume   292.957
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.000  1.0
  Bi  Bi5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.197  0.947  0.250  1.0
  O  O7  1  0.574  0.324  0.250  1.0
  O  O8  1  0.185  0.918  0.861  1.0
  O  O9  1  0.557  0.323  0.639  1.0
  O  O10  1  0.557  0.918  0.233  1.0
  O  O11  1  0.185  0.323  0.267  1.0
  O  O12  1  0.803  0.053  0.750  1.0
  O  O13  1  0.426  0.676  0.750  1.0
  O  O14  1  0.815  0.082  0.139  1.0
  O  O15  1  0.443  0.677  0.361  1.0
  O  O16  1  0.443  0.082  0.767  1.0
  O  O17  1  0.815  0.677  0.733  1.0
  F  F18  1  0.867  0.617  0.250  1.0
  F  F19  1  0.133  0.383  0.750  1.0
[/CIF]
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The compound described by Ta2BiO6F crystallizes in the orthorhombic Imma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Bi(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 33-43°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Bi(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-46°. Bi(1) is bonded to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms to form distorted BiO6F2 hexagonal bipyramids that share edges with two equivalent Bi(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ta(2) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Bi(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ta2BiO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   7.450
_cell_angle_alpha   120.768
_cell_angle_beta   118.929
_cell_angle_gamma   90.270
_symmetry_Int_Tables_number   1
_cell_volume   292.957
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.000  1.0
  Bi  Bi5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.197  0.947  0.250  1.0
  O  O7  1  0.574  0.324  0.250  1.0
  O  O8  1  0.185  0.918  0.861  1.0
  O  O9  1  0.557  0.323  0.639  1.0
  O  O10  1  0.557  0.918  0.233  1.0
  O  O11  1  0.185  0.323  0.267  1.0
  O  O12  1  0.803  0.053  0.750  1.0
  O  O13  1  0.426  0.676  0.750  1.0
  O  O14  1  0.815  0.082  0.139  1.0
  O  O15  1  0.443  0.677  0.361  1.0
  O  O16  1  0.443  0.082  0.767  1.0
  O  O17  1  0.815  0.677  0.733  1.0
  F  F18  1  0.867  0.617  0.250  1.0
  F  F19  1  0.133  0.383  0.750  1.0
[/CIF]
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