The material described by WReO6 crystallizes in the monoclinic P2_1/c space group. W(1) is bonded to two equivalent O(3) and four equivalent O(1,2) atoms to form WO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. Re(1) is bonded to two equivalent O(3) and four equivalent O(1,2) atoms to form ReO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. There are two inequivalent O sites. In the first O site, O(1,2) is bonded in a bent 150 degrees geometry to one W(1) and one Re(1) atom. In the second O site, O(3) is bonded in a linear geometry to one W(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_ReWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.330
_cell_length_c   9.265
_cell_angle_alpha   54.894
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.452
_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
  Re  Re0  1  0.000  0.500  0.000  1.0
  Re  Re1  1  0.500  0.500  0.500  1.0
  W  W2  1  0.000  0.000  0.500  1.0
  W  W3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.282  0.751  0.526  1.0
  O  O5  1  0.782  0.249  0.974  1.0
  O  O6  1  0.718  0.249  0.474  1.0
  O  O7  1  0.218  0.751  0.026  1.0
  O  O8  1  0.224  0.308  0.474  1.0
  O  O9  1  0.724  0.692  0.026  1.0
  O  O10  1  0.776  0.692  0.526  1.0
  O  O11  1  0.276  0.308  0.974  1.0
  O  O12  1  0.494  0.200  0.747  1.0
  O  O13  1  0.994  0.800  0.753  1.0
  O  O14  1  0.006  0.200  0.247  1.0
  O  O15  1  0.506  0.800  0.253  1.0
[/CIF]
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The material described by WReO6 crystallizes in the monoclinic P2_1/c space group. W(1) is bonded to two equivalent O(3) and four equivalent O(1,2) atoms to form WO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. Re(1) is bonded to two equivalent O(3) and four equivalent O(1,2) atoms to form ReO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. There are two inequivalent O sites. In the first O site, O(1,2) is bonded in a bent 150 degrees geometry to one W(1) and one Re(1) atom. In the second O site, O(3) is bonded in a linear geometry to one W(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_ReWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.330
_cell_length_c   9.265
_cell_angle_alpha   54.894
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.452
_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
  Re  Re0  1  0.000  0.500  0.000  1.0
  Re  Re1  1  0.500  0.500  0.500  1.0
  W  W2  1  0.000  0.000  0.500  1.0
  W  W3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.282  0.751  0.526  1.0
  O  O5  1  0.782  0.249  0.974  1.0
  O  O6  1  0.718  0.249  0.474  1.0
  O  O7  1  0.218  0.751  0.026  1.0
  O  O8  1  0.224  0.308  0.474  1.0
  O  O9  1  0.724  0.692  0.026  1.0
  O  O10  1  0.776  0.692  0.526  1.0
  O  O11  1  0.276  0.308  0.974  1.0
  O  O12  1  0.494  0.200  0.747  1.0
  O  O13  1  0.994  0.800  0.753  1.0
  O  O14  1  0.006  0.200  0.247  1.0
  O  O15  1  0.506  0.800  0.253  1.0
[/CIF]
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