The crystal structure described by K6MgV2(SO3)2 crystallizes in the monoclinic Pm space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(2), one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third K site, K(3) is bonded in a 2-coordinate geometry to one S(2) and two equivalent O(3) atoms. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one S(1), one O(2), and two equivalent O(1) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one S(2), one O(1), and two equivalent O(3) atoms. In the sixth K site, K(6) is bonded in a 4-coordinate geometry to one S(1), two equivalent S(2), and one O(2) atom. Mg(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) 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), one O(2), and two equivalent O(3) atoms. In the second V site, V(2) is bonded in a distorted tetrahedral geometry to one S(2), one O(1), and two equivalent O(4) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one K(4), one K(6), and one V(1) atom. In the second S site, S(2) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(5), two equivalent K(1), two equivalent K(6), and one V(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), one K(5), two equivalent K(4), and one V(2) atom to form distorted OK4V trigonal bipyramids that share corners with two equivalent O(1)K4V trigonal bipyramids and edges with two equivalent O(2)K4MgV octahedra. In the second O site, O(2) is bonded to one K(4), one K(6), two equivalent K(2), one Mg(1), and one V(1) atom to form distorted OK4MgV octahedra that share corners with two equivalent O(2)K4MgV octahedra and edges with two equivalent O(1)K4V trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one K(5), and one V(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Mg(1), and one V(2) atom. is represented by the CIF file [CIF]
data_K6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   7.369
_cell_length_c   8.762
_cell_angle_alpha   98.729
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.863
_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
  K  K0  1  0.750  0.366  0.473  1.0
  K  K1  1  0.250  0.765  0.995  1.0
  K  K2  1  0.250  0.707  0.542  1.0
  K  K3  1  0.750  0.108  0.988  1.0
  K  K4  1  0.250  0.240  0.721  1.0
  K  K5  1  0.750  0.924  0.326  1.0
  Mg  Mg6  1  0.750  0.542  0.118  1.0
  V  V7  1  0.750  0.664  0.792  1.0
  V  V8  1  0.250  0.302  0.179  1.0
  S  S9  1  0.750  0.924  0.664  1.0
  S  S10  1  0.250  0.096  0.357  1.0
  O  O11  1  0.250  0.154  0.004  1.0
  O  O12  1  0.750  0.753  0.014  1.0
  O  O13  1  0.996  0.543  0.740  1.0
  O  O14  1  0.004  0.454  0.216  1.0
  O  O15  1  0.504  0.543  0.740  1.0
  O  O16  1  0.496  0.454  0.216  1.0
[/CIF]
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The crystal structure described by K6MgV2(SO3)2 crystallizes in the monoclinic Pm space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(2), one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third K site, K(3) is bonded in a 2-coordinate geometry to one S(2) and two equivalent O(3) atoms. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one S(1), one O(2), and two equivalent O(1) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one S(2), one O(1), and two equivalent O(3) atoms. In the sixth K site, K(6) is bonded in a 4-coordinate geometry to one S(1), two equivalent S(2), and one O(2) atom. Mg(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) 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), one O(2), and two equivalent O(3) atoms. In the second V site, V(2) is bonded in a distorted tetrahedral geometry to one S(2), one O(1), and two equivalent O(4) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one K(4), one K(6), and one V(1) atom. In the second S site, S(2) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(5), two equivalent K(1), two equivalent K(6), and one V(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), one K(5), two equivalent K(4), and one V(2) atom to form distorted OK4V trigonal bipyramids that share corners with two equivalent O(1)K4V trigonal bipyramids and edges with two equivalent O(2)K4MgV octahedra. In the second O site, O(2) is bonded to one K(4), one K(6), two equivalent K(2), one Mg(1), and one V(1) atom to form distorted OK4MgV octahedra that share corners with two equivalent O(2)K4MgV octahedra and edges with two equivalent O(1)K4V trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one K(5), and one V(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Mg(1), and one V(2) atom. is represented by the CIF file [CIF]
data_K6MgV2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   7.369
_cell_length_c   8.762
_cell_angle_alpha   98.729
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.863
_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
  K  K0  1  0.750  0.366  0.473  1.0
  K  K1  1  0.250  0.765  0.995  1.0
  K  K2  1  0.250  0.707  0.542  1.0
  K  K3  1  0.750  0.108  0.988  1.0
  K  K4  1  0.250  0.240  0.721  1.0
  K  K5  1  0.750  0.924  0.326  1.0
  Mg  Mg6  1  0.750  0.542  0.118  1.0
  V  V7  1  0.750  0.664  0.792  1.0
  V  V8  1  0.250  0.302  0.179  1.0
  S  S9  1  0.750  0.924  0.664  1.0
  S  S10  1  0.250  0.096  0.357  1.0
  O  O11  1  0.250  0.154  0.004  1.0
  O  O12  1  0.750  0.753  0.014  1.0
  O  O13  1  0.996  0.543  0.740  1.0
  O  O14  1  0.004  0.454  0.216  1.0
  O  O15  1  0.504  0.543  0.740  1.0
  O  O16  1  0.496  0.454  0.216  1.0
[/CIF]
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