The material described by Na2VCSO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Na(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na2VCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   6.761
_cell_length_c   9.186
_cell_angle_alpha   89.999
_cell_angle_beta   88.288
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   331.453
_cell_formula_units_Z   2
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
  C  C0  1  0.276  0.250  0.918  1.0
  C  C1  1  0.724  0.750  0.082  1.0
  Na  Na2  1  0.768  0.004  0.791  1.0
  Na  Na3  1  0.767  0.496  0.791  1.0
  Na  Na4  1  0.233  0.504  0.209  1.0
  Na  Na5  1  0.232  0.996  0.209  1.0
  O  O6  1  0.695  0.750  0.946  1.0
  O  O7  1  0.305  0.250  0.054  1.0
  O  O8  1  0.055  0.250  0.858  1.0
  O  O9  1  0.945  0.750  0.142  1.0
  O  O10  1  0.467  0.250  0.822  1.0
  O  O11  1  0.533  0.750  0.178  1.0
  O  O12  1  0.829  0.250  0.568  1.0
  O  O13  1  0.171  0.750  0.432  1.0
  O  O14  1  0.559  0.750  0.567  1.0
  O  O15  1  0.441  0.250  0.433  1.0
  O  O16  1  0.190  0.928  0.663  1.0
  O  O17  1  0.190  0.572  0.663  1.0
  O  O18  1  0.810  0.428  0.337  1.0
  O  O19  1  0.810  0.072  0.337  1.0
  S  S20  1  0.278  0.750  0.581  1.0
  S  S21  1  0.722  0.250  0.419  1.0
  V  V22  1  0.219  0.250  0.643  1.0
  V  V23  1  0.781  0.750  0.357  1.0
[/CIF]
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The material described by Na2VCSO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Na(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na2VCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   6.761
_cell_length_c   9.186
_cell_angle_alpha   89.999
_cell_angle_beta   88.288
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   331.453
_cell_formula_units_Z   2
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
  C  C0  1  0.276  0.250  0.918  1.0
  C  C1  1  0.724  0.750  0.082  1.0
  Na  Na2  1  0.768  0.004  0.791  1.0
  Na  Na3  1  0.767  0.496  0.791  1.0
  Na  Na4  1  0.233  0.504  0.209  1.0
  Na  Na5  1  0.232  0.996  0.209  1.0
  O  O6  1  0.695  0.750  0.946  1.0
  O  O7  1  0.305  0.250  0.054  1.0
  O  O8  1  0.055  0.250  0.858  1.0
  O  O9  1  0.945  0.750  0.142  1.0
  O  O10  1  0.467  0.250  0.822  1.0
  O  O11  1  0.533  0.750  0.178  1.0
  O  O12  1  0.829  0.250  0.568  1.0
  O  O13  1  0.171  0.750  0.432  1.0
  O  O14  1  0.559  0.750  0.567  1.0
  O  O15  1  0.441  0.250  0.433  1.0
  O  O16  1  0.190  0.928  0.663  1.0
  O  O17  1  0.190  0.572  0.663  1.0
  O  O18  1  0.810  0.428  0.337  1.0
  O  O19  1  0.810  0.072  0.337  1.0
  S  S20  1  0.278  0.750  0.581  1.0
  S  S21  1  0.722  0.250  0.419  1.0
  V  V22  1  0.219  0.250  0.643  1.0
  V  V23  1  0.781  0.750  0.357  1.0
[/CIF]
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