The material structure described by Na6MgV2(SO3)2 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one S(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted tetrahedral geometry to one S(1) and three equivalent O(1) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to one S(2) and three equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to three equivalent Na(2), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one V(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share corners with four equivalent O(2)Na4MgV octahedra, corners with two equivalent O(1)Na4V trigonal bipyramids, edges with two equivalent O(2)Na4MgV octahedra, and edges with two equivalent O(1)Na4V trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-65°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), one Mg(1), and one V(2) atom to form distorted ONa4MgV octahedra that share corners with two equivalent O(2)Na4MgV octahedra, corners with four equivalent O(1)Na4V trigonal bipyramids, edges with two equivalent O(1)Na4V trigonal bipyramids, and faces with two equivalent O(2)Na4MgV octahedra. The corner-sharing octahedral tilt angles are 31°. is represented by the CIF file [CIF]
data_Na6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   82.838
_cell_angle_beta   82.838
_cell_angle_gamma   82.838
_symmetry_Int_Tables_number   1
_cell_volume   290.380
_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  0.746  0.065  0.398  1.0
  Na  Na1  1  0.587  0.200  0.911  1.0
  Na  Na2  1  0.200  0.911  0.587  1.0
  Na  Na3  1  0.398  0.746  0.065  1.0
  Na  Na4  1  0.065  0.398  0.746  1.0
  Na  Na5  1  0.911  0.587  0.200  1.0
  Mg  Mg6  1  0.333  0.333  0.333  1.0
  V  V7  1  0.686  0.686  0.686  1.0
  V  V8  1  0.150  0.150  0.150  1.0
  S  S9  1  0.511  0.511  0.511  1.0
  S  S10  1  0.972  0.972  0.972  1.0
  O  O11  1  0.540  0.913  0.723  1.0
  O  O12  1  0.723  0.540  0.913  1.0
  O  O13  1  0.913  0.723  0.540  1.0
  O  O14  1  0.231  0.420  0.056  1.0
  O  O15  1  0.420  0.056  0.231  1.0
  O  O16  1  0.056  0.231  0.420  1.0
[/CIF]
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The material structure described by Na6MgV2(SO3)2 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one S(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted tetrahedral geometry to one S(1) and three equivalent O(1) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to one S(2) and three equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to three equivalent Na(2), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one V(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share corners with four equivalent O(2)Na4MgV octahedra, corners with two equivalent O(1)Na4V trigonal bipyramids, edges with two equivalent O(2)Na4MgV octahedra, and edges with two equivalent O(1)Na4V trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-65°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), one Mg(1), and one V(2) atom to form distorted ONa4MgV octahedra that share corners with two equivalent O(2)Na4MgV octahedra, corners with four equivalent O(1)Na4V trigonal bipyramids, edges with two equivalent O(1)Na4V trigonal bipyramids, and faces with two equivalent O(2)Na4MgV octahedra. The corner-sharing octahedral tilt angles are 31°. is represented by the CIF file [CIF]
data_Na6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   82.838
_cell_angle_beta   82.838
_cell_angle_gamma   82.838
_symmetry_Int_Tables_number   1
_cell_volume   290.380
_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  0.746  0.065  0.398  1.0
  Na  Na1  1  0.587  0.200  0.911  1.0
  Na  Na2  1  0.200  0.911  0.587  1.0
  Na  Na3  1  0.398  0.746  0.065  1.0
  Na  Na4  1  0.065  0.398  0.746  1.0
  Na  Na5  1  0.911  0.587  0.200  1.0
  Mg  Mg6  1  0.333  0.333  0.333  1.0
  V  V7  1  0.686  0.686  0.686  1.0
  V  V8  1  0.150  0.150  0.150  1.0
  S  S9  1  0.511  0.511  0.511  1.0
  S  S10  1  0.972  0.972  0.972  1.0
  O  O11  1  0.540  0.913  0.723  1.0
  O  O12  1  0.723  0.540  0.913  1.0
  O  O13  1  0.913  0.723  0.540  1.0
  O  O14  1  0.231  0.420  0.056  1.0
  O  O15  1  0.420  0.056  0.231  1.0
  O  O16  1  0.056  0.231  0.420  1.0
[/CIF]
.