The material structure described by NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two 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 Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Zr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SNa2Zr2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.812
_cell_length_b   6.812
_cell_length_c   9.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.381
_symmetry_Int_Tables_number   1
_cell_volume   238.597
_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  0.249  0.751  0.750  1.0
  Na  Na1  1  0.751  0.249  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.530  0.470  0.750  1.0
  Cu  Cu5  1  0.470  0.530  0.250  1.0
  S  S6  1  0.078  0.922  0.250  1.0
  S  S7  1  0.631  0.369  0.940  1.0
  S  S8  1  0.922  0.078  0.750  1.0
  S  S9  1  0.631  0.369  0.560  1.0
  S  S10  1  0.369  0.631  0.060  1.0
  S  S11  1  0.369  0.631  0.440  1.0
[/CIF]
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The material structure described by NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two 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 Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Zr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SNa2Zr2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.812
_cell_length_b   6.812
_cell_length_c   9.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.381
_symmetry_Int_Tables_number   1
_cell_volume   238.597
_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  0.249  0.751  0.750  1.0
  Na  Na1  1  0.751  0.249  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.530  0.470  0.750  1.0
  Cu  Cu5  1  0.470  0.530  0.250  1.0
  S  S6  1  0.078  0.922  0.250  1.0
  S  S7  1  0.631  0.369  0.940  1.0
  S  S8  1  0.922  0.078  0.750  1.0
  S  S9  1  0.631  0.369  0.560  1.0
  S  S10  1  0.369  0.631  0.060  1.0
  S  S11  1  0.369  0.631  0.440  1.0
[/CIF]
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