The crystal structure described by Na2Cu2ZrS4 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Zr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SNa3ZrCu3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Na2Zr(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.122
_cell_length_b   7.122
_cell_length_c   7.089
_cell_angle_alpha   68.497
_cell_angle_beta   68.497
_cell_angle_gamma   30.448
_symmetry_Int_Tables_number   1
_cell_volume   168.577
_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  0.861  0.861  0.560  1.0
  Na  Na1  1  0.139  0.139  0.440  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.321  0.321  0.986  1.0
  Cu  Cu4  1  0.679  0.679  0.014  1.0
  S  S5  1  0.796  0.796  0.201  1.0
  S  S6  1  0.204  0.204  0.799  1.0
  S  S7  1  0.490  0.490  0.751  1.0
  S  S8  1  0.510  0.510  0.249  1.0
[/CIF]
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The crystal structure described by Na2Cu2ZrS4 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Zr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SNa3ZrCu3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Na2Zr(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.122
_cell_length_b   7.122
_cell_length_c   7.089
_cell_angle_alpha   68.497
_cell_angle_beta   68.497
_cell_angle_gamma   30.448
_symmetry_Int_Tables_number   1
_cell_volume   168.577
_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  0.861  0.861  0.560  1.0
  Na  Na1  1  0.139  0.139  0.440  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.321  0.321  0.986  1.0
  Cu  Cu4  1  0.679  0.679  0.014  1.0
  S  S5  1  0.796  0.796  0.201  1.0
  S  S6  1  0.204  0.204  0.799  1.0
  S  S7  1  0.490  0.490  0.751  1.0
  S  S8  1  0.510  0.510  0.249  1.0
[/CIF]
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