The material structure described by TaReO6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Re(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one Re(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. is represented by the CIF card [CIF]
data_TaReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.508
_cell_length_b   5.293
_cell_length_c   5.424
_cell_angle_alpha   89.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.546
_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  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Re  Re2  1  0.000  0.500  0.000  1.0
  Re  Re3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.457  0.223  0.205  1.0
  O  O5  1  0.539  0.704  0.276  1.0
  O  O6  1  0.543  0.777  0.795  1.0
  O  O7  1  0.039  0.296  0.724  1.0
  O  O8  1  0.250  0.913  0.516  1.0
  O  O9  1  0.461  0.296  0.724  1.0
  O  O10  1  0.961  0.704  0.276  1.0
  O  O11  1  0.043  0.223  0.205  1.0
  O  O12  1  0.750  0.420  0.992  1.0
  O  O13  1  0.957  0.777  0.795  1.0
  O  O14  1  0.250  0.580  0.008  1.0
  O  O15  1  0.750  0.087  0.484  1.0
[/CIF]
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The material structure described by TaReO6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Re(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one Re(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. is represented by the CIF card [CIF]
data_TaReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.508
_cell_length_b   5.293
_cell_length_c   5.424
_cell_angle_alpha   89.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.546
_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  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Re  Re2  1  0.000  0.500  0.000  1.0
  Re  Re3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.457  0.223  0.205  1.0
  O  O5  1  0.539  0.704  0.276  1.0
  O  O6  1  0.543  0.777  0.795  1.0
  O  O7  1  0.039  0.296  0.724  1.0
  O  O8  1  0.250  0.913  0.516  1.0
  O  O9  1  0.461  0.296  0.724  1.0
  O  O10  1  0.961  0.704  0.276  1.0
  O  O11  1  0.043  0.223  0.205  1.0
  O  O12  1  0.750  0.420  0.992  1.0
  O  O13  1  0.957  0.777  0.795  1.0
  O  O14  1  0.250  0.580  0.008  1.0
  O  O15  1  0.750  0.087  0.484  1.0
[/CIF]
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