The material described by Na6MgV2(SO3)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 6-coordinate geometry to one S(1), one S(2), one O(1), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one S(2), one O(1), one O(2), and one O(5) atom. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one S(2), one O(1), one O(3), and one O(6) atom. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one S(2), one O(1), one O(2), one O(4), and one O(5) atom. In the fifth Na site, Na(5) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the sixth Na site, Na(6) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), and one O(4) atom. Mg(1) is bonded in a 2-coordinate geometry to one S(1), one S(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted tetrahedral geometry to one S(1), one O(1), one O(2), and one O(3) atom. In the second V site, V(2) is bonded in a distorted tetrahedral geometry to one S(2), one O(4), one O(5), and one O(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Na(6), one Mg(1), and one V(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share  a cornercorner with one O(5)Na3V tetrahedra,  a cornercorner with one O(2)Na4V trigonal bipyramid,  an edgeedge with one O(5)Na3V tetrahedra, and  an edgeedge with one O(2)Na4V trigonal bipyramid. In the second O site, O(2) is bonded to one Na(2), one Na(4), one Na(5), one Na(6), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share corners with two equivalent O(5)Na3V tetrahedra,  a cornercorner with one O(1)Na4V trigonal bipyramid, and  an edgeedge with one O(1)Na4V trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mg(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONa3V tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mg(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   6.502
_cell_length_c   6.862
_cell_angle_alpha   85.542
_cell_angle_beta   83.726
_cell_angle_gamma   80.363
_symmetry_Int_Tables_number   1
_cell_volume   289.909
_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  0.705  0.090  0.392  1.0
  Na  Na1  1  0.636  0.170  0.889  1.0
  Na  Na2  1  0.173  0.926  0.654  1.0
  Na  Na3  1  0.430  0.761  0.020  1.0
  Na  Na4  1  0.086  0.407  0.764  1.0
  Na  Na5  1  0.811  0.541  0.144  1.0
  Mg  Mg6  1  0.141  0.616  0.327  1.0
  V  V7  1  0.680  0.682  0.647  1.0
  V  V8  1  0.210  0.182  0.224  1.0
  S  S9  1  0.493  0.540  0.431  1.0
  S  S10  1  0.024  0.965  0.073  1.0
  O  O11  1  0.537  0.929  0.696  1.0
  O  O12  1  0.706  0.503  0.855  1.0
  O  O13  1  0.943  0.716  0.541  1.0
  O  O14  1  0.161  0.449  0.094  1.0
  O  O15  1  0.465  0.064  0.175  1.0
  O  O16  1  0.084  0.233  0.462  1.0
[/CIF]
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The material described by Na6MgV2(SO3)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 6-coordinate geometry to one S(1), one S(2), one O(1), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one S(2), one O(1), one O(2), and one O(5) atom. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one S(2), one O(1), one O(3), and one O(6) atom. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one S(2), one O(1), one O(2), one O(4), and one O(5) atom. In the fifth Na site, Na(5) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the sixth Na site, Na(6) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), and one O(4) atom. Mg(1) is bonded in a 2-coordinate geometry to one S(1), one S(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted tetrahedral geometry to one S(1), one O(1), one O(2), and one O(3) atom. In the second V site, V(2) is bonded in a distorted tetrahedral geometry to one S(2), one O(4), one O(5), and one O(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one Mg(1), and one V(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Na(6), one Mg(1), and one V(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share  a cornercorner with one O(5)Na3V tetrahedra,  a cornercorner with one O(2)Na4V trigonal bipyramid,  an edgeedge with one O(5)Na3V tetrahedra, and  an edgeedge with one O(2)Na4V trigonal bipyramid. In the second O site, O(2) is bonded to one Na(2), one Na(4), one Na(5), one Na(6), and one V(1) atom to form distorted ONa4V trigonal bipyramids that share corners with two equivalent O(5)Na3V tetrahedra,  a cornercorner with one O(1)Na4V trigonal bipyramid, and  an edgeedge with one O(1)Na4V trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mg(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(6), one Mg(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONa3V tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mg(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   6.502
_cell_length_c   6.862
_cell_angle_alpha   85.542
_cell_angle_beta   83.726
_cell_angle_gamma   80.363
_symmetry_Int_Tables_number   1
_cell_volume   289.909
_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  0.705  0.090  0.392  1.0
  Na  Na1  1  0.636  0.170  0.889  1.0
  Na  Na2  1  0.173  0.926  0.654  1.0
  Na  Na3  1  0.430  0.761  0.020  1.0
  Na  Na4  1  0.086  0.407  0.764  1.0
  Na  Na5  1  0.811  0.541  0.144  1.0
  Mg  Mg6  1  0.141  0.616  0.327  1.0
  V  V7  1  0.680  0.682  0.647  1.0
  V  V8  1  0.210  0.182  0.224  1.0
  S  S9  1  0.493  0.540  0.431  1.0
  S  S10  1  0.024  0.965  0.073  1.0
  O  O11  1  0.537  0.929  0.696  1.0
  O  O12  1  0.706  0.503  0.855  1.0
  O  O13  1  0.943  0.716  0.541  1.0
  O  O14  1  0.161  0.449  0.094  1.0
  O  O15  1  0.465  0.064  0.175  1.0
  O  O16  1  0.084  0.233  0.462  1.0
[/CIF]
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