The crystal structure described by Na2ReO3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Na site, Na(2) is bonded to six equivalent O(1) atoms to form a mixture of corner, edge, and face-sharing NaO6 octahedra. Re(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ReO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.546
_cell_length_b   5.546
_cell_length_c   12.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   322.334
_cell_formula_units_Z   4
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  0.333  0.667  0.750  1.0
  Na  Na1  1  0.667  0.333  0.250  1.0
  Na  Na2  1  0.667  0.333  0.750  1.0
  Na  Na3  1  0.333  0.667  0.250  1.0
  Na  Na4  1  0.333  0.667  0.500  1.0
  Na  Na5  1  0.667  0.333  0.500  1.0
  Na  Na6  1  0.667  0.333  1.000  1.0
  Na  Na7  1  0.333  0.667  1.000  1.0
  Re  Re8  1  0.000  0.000  0.655  1.0
  Re  Re9  1  1.000  1.000  0.345  1.0
  Re  Re10  1  1.000  1.000  0.155  1.0
  Re  Re11  1  0.000  0.000  0.845  1.0
  O  O12  1  0.322  0.000  0.624  1.0
  O  O13  1  0.678  1.000  0.377  1.0
  O  O14  1  0.000  0.322  0.624  1.0
  O  O15  1  0.678  1.000  0.123  1.0
  O  O16  1  0.000  0.322  0.876  1.0
  O  O17  1  1.000  0.678  0.377  1.0
  O  O18  1  0.322  0.000  0.876  1.0
  O  O19  1  1.000  0.678  0.123  1.0
  O  O20  1  0.678  0.678  0.624  1.0
  O  O21  1  0.322  0.322  0.377  1.0
  O  O22  1  0.322  0.322  0.123  1.0
  O  O23  1  0.678  0.678  0.876  1.0
[/CIF]
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The crystal structure described by Na2ReO3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Na site, Na(2) is bonded to six equivalent O(1) atoms to form a mixture of corner, edge, and face-sharing NaO6 octahedra. Re(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ReO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.546
_cell_length_b   5.546
_cell_length_c   12.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   322.334
_cell_formula_units_Z   4
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  0.333  0.667  0.750  1.0
  Na  Na1  1  0.667  0.333  0.250  1.0
  Na  Na2  1  0.667  0.333  0.750  1.0
  Na  Na3  1  0.333  0.667  0.250  1.0
  Na  Na4  1  0.333  0.667  0.500  1.0
  Na  Na5  1  0.667  0.333  0.500  1.0
  Na  Na6  1  0.667  0.333  1.000  1.0
  Na  Na7  1  0.333  0.667  1.000  1.0
  Re  Re8  1  0.000  0.000  0.655  1.0
  Re  Re9  1  1.000  1.000  0.345  1.0
  Re  Re10  1  1.000  1.000  0.155  1.0
  Re  Re11  1  0.000  0.000  0.845  1.0
  O  O12  1  0.322  0.000  0.624  1.0
  O  O13  1  0.678  1.000  0.377  1.0
  O  O14  1  0.000  0.322  0.624  1.0
  O  O15  1  0.678  1.000  0.123  1.0
  O  O16  1  0.000  0.322  0.876  1.0
  O  O17  1  1.000  0.678  0.377  1.0
  O  O18  1  0.322  0.000  0.876  1.0
  O  O19  1  1.000  0.678  0.123  1.0
  O  O20  1  0.678  0.678  0.624  1.0
  O  O21  1  0.322  0.322  0.377  1.0
  O  O22  1  0.322  0.322  0.123  1.0
  O  O23  1  0.678  0.678  0.876  1.0
[/CIF]
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