The material described by Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent O(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. S(1) is bonded to four equivalent Na(1) and eight equivalent Na(2) atoms to form SNa12 cuboctahedra that share corners with four equivalent S(1)Na12 cuboctahedra, faces with four equivalent S(1)Na12 cuboctahedra, and faces with eight equivalent O(1)Na5Cu octahedra. O(1) is bonded to one Na(1), four equivalent Na(2), and one Cu(1) atom to form ONa5Cu octahedra that share corners with six equivalent O(1)Na5Cu octahedra and faces with four equivalent S(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.577
_cell_length_b   4.577
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.959
_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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.000  0.500  0.739  1.0
  Na  Na2  1  0.500  0.000  0.261  1.0
  Na  Na3  1  0.000  0.500  0.261  1.0
  Na  Na4  1  0.500  0.000  0.739  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.000  0.221  1.0
  O  O8  1  0.000  0.000  0.779  1.0
[/CIF]
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The material described by Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent O(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. S(1) is bonded to four equivalent Na(1) and eight equivalent Na(2) atoms to form SNa12 cuboctahedra that share corners with four equivalent S(1)Na12 cuboctahedra, faces with four equivalent S(1)Na12 cuboctahedra, and faces with eight equivalent O(1)Na5Cu octahedra. O(1) is bonded to one Na(1), four equivalent Na(2), and one Cu(1) atom to form ONa5Cu octahedra that share corners with six equivalent O(1)Na5Cu octahedra and faces with four equivalent S(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.577
_cell_length_b   4.577
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.959
_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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.000  0.500  0.739  1.0
  Na  Na2  1  0.500  0.000  0.261  1.0
  Na  Na3  1  0.000  0.500  0.261  1.0
  Na  Na4  1  0.500  0.000  0.739  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.000  0.221  1.0
  O  O8  1  0.000  0.000  0.779  1.0
[/CIF]
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