The structure described by Na5MgReO6 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(2) atoms. Re(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with four equivalent Na(1)O6 octahedra and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Mg(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and one Re(1) atom. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5MgReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   5.988
_cell_angle_alpha   102.493
_cell_angle_beta   102.493
_cell_angle_gamma   119.280
_symmetry_Int_Tables_number   1
_cell_volume   171.974
_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  0.831  0.148  0.488  1.0
  Na  Na1  1  0.364  0.782  0.977  1.0
  Na  Na2  1  0.782  0.364  0.977  1.0
  Na  Na3  1  0.434  0.434  0.608  1.0
  Na  Na4  1  0.148  0.831  0.488  1.0
  Mg  Mg5  1  0.441  0.441  0.168  1.0
  Re  Re6  1  0.971  0.971  0.981  1.0
  O  O7  1  0.759  0.759  0.178  1.0
  O  O8  1  0.354  0.101  0.238  1.0
  O  O9  1  0.926  0.649  0.774  1.0
  O  O10  1  0.649  0.926  0.774  1.0
  O  O11  1  0.101  0.354  0.238  1.0
  O  O12  1  0.205  0.205  0.814  1.0
[/CIF]
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The structure described by Na5MgReO6 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(2) atoms. Re(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with four equivalent Na(1)O6 octahedra and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Mg(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and one Re(1) atom. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5MgReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   5.988
_cell_angle_alpha   102.493
_cell_angle_beta   102.493
_cell_angle_gamma   119.280
_symmetry_Int_Tables_number   1
_cell_volume   171.974
_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  0.831  0.148  0.488  1.0
  Na  Na1  1  0.364  0.782  0.977  1.0
  Na  Na2  1  0.782  0.364  0.977  1.0
  Na  Na3  1  0.434  0.434  0.608  1.0
  Na  Na4  1  0.148  0.831  0.488  1.0
  Mg  Mg5  1  0.441  0.441  0.168  1.0
  Re  Re6  1  0.971  0.971  0.981  1.0
  O  O7  1  0.759  0.759  0.178  1.0
  O  O8  1  0.354  0.101  0.238  1.0
  O  O9  1  0.926  0.649  0.774  1.0
  O  O10  1  0.649  0.926  0.774  1.0
  O  O11  1  0.101  0.354  0.238  1.0
  O  O12  1  0.205  0.205  0.814  1.0
[/CIF]
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