The material described by Na3VS3O crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1), three equivalent S(2), and one O(1) atom to form distorted NaS5O octahedra that share corners with two equivalent Na(1)S5O octahedra, corners with four equivalent V(1)S3O tetrahedra, edges with two equivalent Na(1)S5O octahedra, and  an edgeedge with one V(1)S3O tetrahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one S(2), four equivalent S(1), and one O(1) atom. V(1) is bonded to one S(2), two equivalent S(1), and one O(1) atom to form VS3O tetrahedra that share corners with four equivalent Na(1)S5O octahedra and  an edgeedge with one Na(1)S5O octahedra. The corner-sharing octahedral tilt angles range from 18-75°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Na(2), and one V(1) atom. In the second S site, S(2) is bonded to two equivalent Na(2), three equivalent Na(1), and one V(1) atom to form distorted SNa5V octahedra that share corners with two equivalent S(2)Na5V octahedra, corners with four equivalent O(1)Na3V tetrahedra, edges with two equivalent S(2)Na5V octahedra, and  an edgeedge with one O(1)Na3V tetrahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to one Na(1), two equivalent Na(2), and one V(1) atom to form ONa3V tetrahedra that share corners with four equivalent S(2)Na5V octahedra and  an edgeedge with one S(2)Na5V octahedra. The corner-sharing octahedral tilt angles range from 23-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3VS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.746
_cell_length_b   7.746
_cell_length_c   5.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.868
_symmetry_Int_Tables_number   1
_cell_volume   350.721
_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
  Na  Na0  1  0.881  0.119  0.463  1.0
  Na  Na1  1  0.826  0.586  0.483  1.0
  Na  Na2  1  0.414  0.174  0.483  1.0
  Na  Na3  1  0.586  0.826  0.983  1.0
  Na  Na4  1  0.119  0.881  0.963  1.0
  Na  Na5  1  0.174  0.414  0.983  1.0
  V  V6  1  0.296  0.704  0.385  1.0
  V  V7  1  0.704  0.296  0.885  1.0
  S  S8  1  0.565  0.813  0.500  1.0
  S  S9  1  0.881  0.119  0.983  1.0
  S  S10  1  0.187  0.435  0.500  1.0
  S  S11  1  0.813  0.565  0.000  1.0
  S  S12  1  0.435  0.187  0.000  1.0
  S  S13  1  0.119  0.881  0.483  1.0
  O  O14  1  0.699  0.301  0.601  1.0
  O  O15  1  0.301  0.699  0.101  1.0
[/CIF]
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The material described by Na3VS3O crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1), three equivalent S(2), and one O(1) atom to form distorted NaS5O octahedra that share corners with two equivalent Na(1)S5O octahedra, corners with four equivalent V(1)S3O tetrahedra, edges with two equivalent Na(1)S5O octahedra, and  an edgeedge with one V(1)S3O tetrahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one S(2), four equivalent S(1), and one O(1) atom. V(1) is bonded to one S(2), two equivalent S(1), and one O(1) atom to form VS3O tetrahedra that share corners with four equivalent Na(1)S5O octahedra and  an edgeedge with one Na(1)S5O octahedra. The corner-sharing octahedral tilt angles range from 18-75°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Na(2), and one V(1) atom. In the second S site, S(2) is bonded to two equivalent Na(2), three equivalent Na(1), and one V(1) atom to form distorted SNa5V octahedra that share corners with two equivalent S(2)Na5V octahedra, corners with four equivalent O(1)Na3V tetrahedra, edges with two equivalent S(2)Na5V octahedra, and  an edgeedge with one O(1)Na3V tetrahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to one Na(1), two equivalent Na(2), and one V(1) atom to form ONa3V tetrahedra that share corners with four equivalent S(2)Na5V octahedra and  an edgeedge with one S(2)Na5V octahedra. The corner-sharing octahedral tilt angles range from 23-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3VS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.746
_cell_length_b   7.746
_cell_length_c   5.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.868
_symmetry_Int_Tables_number   1
_cell_volume   350.721
_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
  Na  Na0  1  0.881  0.119  0.463  1.0
  Na  Na1  1  0.826  0.586  0.483  1.0
  Na  Na2  1  0.414  0.174  0.483  1.0
  Na  Na3  1  0.586  0.826  0.983  1.0
  Na  Na4  1  0.119  0.881  0.963  1.0
  Na  Na5  1  0.174  0.414  0.983  1.0
  V  V6  1  0.296  0.704  0.385  1.0
  V  V7  1  0.704  0.296  0.885  1.0
  S  S8  1  0.565  0.813  0.500  1.0
  S  S9  1  0.881  0.119  0.983  1.0
  S  S10  1  0.187  0.435  0.500  1.0
  S  S11  1  0.813  0.565  0.000  1.0
  S  S12  1  0.435  0.187  0.000  1.0
  S  S13  1  0.119  0.881  0.483  1.0
  O  O14  1  0.699  0.301  0.601  1.0
  O  O15  1  0.301  0.699  0.101  1.0
[/CIF]
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