The structure described by Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees 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 Li(1) and eight equivalent Li(2) atoms to form SLi12 cuboctahedra that share corners with four equivalent S(1)Li12 cuboctahedra, faces with four equivalent S(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li5Cu octahedra. O(1) is bonded to one Li(1), four equivalent Li(2), and one Cu(1) atom to form OLi5Cu octahedra that share corners with six equivalent O(1)Li5Cu octahedra and faces with four equivalent S(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. is represented by the CIF card [CIF]
data_Li5CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.863
_cell_length_b   3.863
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.676
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.278  1.0
  Li  Li2  1  0.000  0.500  0.722  1.0
  Li  Li3  1  0.500  0.000  0.278  1.0
  Li  Li4  1  0.500  0.000  0.722  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  0.235  1.0
  O  O8  1  0.000  0.000  0.765  1.0
[/CIF]
.
The structure described by Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees 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 Li(1) and eight equivalent Li(2) atoms to form SLi12 cuboctahedra that share corners with four equivalent S(1)Li12 cuboctahedra, faces with four equivalent S(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li5Cu octahedra. O(1) is bonded to one Li(1), four equivalent Li(2), and one Cu(1) atom to form OLi5Cu octahedra that share corners with six equivalent O(1)Li5Cu octahedra and faces with four equivalent S(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. is represented by the CIF card [CIF]
data_Li5CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.863
_cell_length_b   3.863
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.676
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.278  1.0
  Li  Li2  1  0.000  0.500  0.722  1.0
  Li  Li3  1  0.500  0.000  0.278  1.0
  Li  Li4  1  0.500  0.000  0.722  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  0.235  1.0
  O  O8  1  0.000  0.000  0.765  1.0
[/CIF]
.