The structure described by Na5ReO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Re(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Re(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ReO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Re(1) atom. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Re(1) atom to form a mixture of distorted edge and corner-sharing ONa5Re octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.584
_cell_length_c   5.556
_cell_angle_alpha   100.250
_cell_angle_beta   100.250
_cell_angle_gamma   119.433
_symmetry_Int_Tables_number   1
_cell_volume   141.189
_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
  Na  Na0  1  0.666  0.334  0.000  1.0
  Na  Na1  1  0.827  0.173  0.500  1.0
  Na  Na2  1  0.334  0.666  0.000  1.0
  Na  Na3  1  0.173  0.827  0.500  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  Re  Re5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.795  0.795  0.206  1.0
  O  O7  1  0.205  0.205  0.794  1.0
  O  O8  1  0.929  0.649  0.785  1.0
  O  O9  1  0.351  0.071  0.215  1.0
  O  O10  1  0.071  0.351  0.215  1.0
  O  O11  1  0.649  0.929  0.785  1.0
[/CIF]
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The structure described by Na5ReO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Re(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Re(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ReO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Re(1) atom. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Re(1) atom to form a mixture of distorted edge and corner-sharing ONa5Re octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.584
_cell_length_c   5.556
_cell_angle_alpha   100.250
_cell_angle_beta   100.250
_cell_angle_gamma   119.433
_symmetry_Int_Tables_number   1
_cell_volume   141.189
_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
  Na  Na0  1  0.666  0.334  0.000  1.0
  Na  Na1  1  0.827  0.173  0.500  1.0
  Na  Na2  1  0.334  0.666  0.000  1.0
  Na  Na3  1  0.173  0.827  0.500  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  Re  Re5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.795  0.795  0.206  1.0
  O  O7  1  0.205  0.205  0.794  1.0
  O  O8  1  0.929  0.649  0.785  1.0
  O  O9  1  0.351  0.071  0.215  1.0
  O  O10  1  0.071  0.351  0.215  1.0
  O  O11  1  0.649  0.929  0.785  1.0
[/CIF]
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