The material structure described by Na6MgV2(S3O)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(3), one S(6), and one O(1) atom. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to one S(1), one S(3), one S(4), one S(6), and one O(1) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(5), one S(6), and one O(1) atom. In the fourth Na site, Na(4) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(4), one S(5), and one O(2) atom. In the fifth Na site, Na(5) is bonded in a 1-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(6), and one O(2) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and one O(2) atom. Mg(1) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form distorted MgS4 tetrahedra that share corners with two equivalent V(1)S3O tetrahedra and corners with two equivalent V(2)S3O tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(3), one S(6), and one O(2) atom to form distorted VS3O tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra. In the second V site, V(2) is bonded to one S(2), one S(4), one S(5), and one O(1) atom to form distorted VS3O tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), and one V(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), and one V(2) atom. In the sixth S site, S(6) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), two equivalent Na(5), one Mg(1), and one V(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Na(1), one Na(2), one Na(3), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Na(4), one Na(5), one Na(6), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6MgV2(S3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.424
_cell_length_b   7.692
_cell_length_c   7.575
_cell_angle_alpha   99.478
_cell_angle_beta   90.017
_cell_angle_gamma   89.941
_symmetry_Int_Tables_number   1
_cell_volume   369.250
_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  0.399  0.115  0.863  1.0
  Na  Na1  1  0.395  0.180  0.450  1.0
  Na  Na2  1  0.485  0.592  0.839  1.0
  Na  Na3  1  0.074  0.426  0.146  1.0
  Na  Na4  1  0.004  0.834  0.081  1.0
  Na  Na5  1  0.963  0.828  0.571  1.0
  Mg  Mg6  1  0.733  0.164  0.172  1.0
  V  V7  1  0.406  0.711  0.322  1.0
  V  V8  1  0.849  0.305  0.701  1.0
  S  S9  1  0.516  0.425  0.188  1.0
  S  S10  1  0.957  0.118  0.900  1.0
  S  S11  1  0.517  0.831  0.589  1.0
  S  S12  1  0.971  0.167  0.421  1.0
  S  S13  1  0.017  0.557  0.797  1.0
  S  S14  1  0.519  0.895  0.122  1.0
  O  O15  1  0.582  0.306  0.702  1.0
  O  O16  1  0.140  0.703  0.303  1.0
[/CIF]
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The material structure described by Na6MgV2(S3O)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(3), one S(6), and one O(1) atom. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to one S(1), one S(3), one S(4), one S(6), and one O(1) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(5), one S(6), and one O(1) atom. In the fourth Na site, Na(4) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(4), one S(5), and one O(2) atom. In the fifth Na site, Na(5) is bonded in a 1-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(6), and one O(2) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and one O(2) atom. Mg(1) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form distorted MgS4 tetrahedra that share corners with two equivalent V(1)S3O tetrahedra and corners with two equivalent V(2)S3O tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(3), one S(6), and one O(2) atom to form distorted VS3O tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra. In the second V site, V(2) is bonded to one S(2), one S(4), one S(5), and one O(1) atom to form distorted VS3O tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), and one V(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), and one V(2) atom. In the sixth S site, S(6) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), two equivalent Na(5), one Mg(1), and one V(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Na(1), one Na(2), one Na(3), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Na(4), one Na(5), one Na(6), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6MgV2(S3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.424
_cell_length_b   7.692
_cell_length_c   7.575
_cell_angle_alpha   99.478
_cell_angle_beta   90.017
_cell_angle_gamma   89.941
_symmetry_Int_Tables_number   1
_cell_volume   369.250
_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  0.399  0.115  0.863  1.0
  Na  Na1  1  0.395  0.180  0.450  1.0
  Na  Na2  1  0.485  0.592  0.839  1.0
  Na  Na3  1  0.074  0.426  0.146  1.0
  Na  Na4  1  0.004  0.834  0.081  1.0
  Na  Na5  1  0.963  0.828  0.571  1.0
  Mg  Mg6  1  0.733  0.164  0.172  1.0
  V  V7  1  0.406  0.711  0.322  1.0
  V  V8  1  0.849  0.305  0.701  1.0
  S  S9  1  0.516  0.425  0.188  1.0
  S  S10  1  0.957  0.118  0.900  1.0
  S  S11  1  0.517  0.831  0.589  1.0
  S  S12  1  0.971  0.167  0.421  1.0
  S  S13  1  0.017  0.557  0.797  1.0
  S  S14  1  0.519  0.895  0.122  1.0
  O  O15  1  0.582  0.306  0.702  1.0
  O  O16  1  0.140  0.703  0.303  1.0
[/CIF]
.