The material described by KCuZrS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six 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 40°. 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 in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_KZrCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   7.300
_cell_length_c   9.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.206
_symmetry_Int_Tables_number   1
_cell_volume   259.677
_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
  K  K0  1  0.745  0.255  0.250  1.0
  K  K1  1  0.255  0.745  0.750  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.467  0.533  0.250  1.0
  Cu  Cu5  1  0.533  0.467  0.750  1.0
  S  S6  1  0.064  0.936  0.250  1.0
  S  S7  1  0.936  0.064  0.750  1.0
  S  S8  1  0.621  0.379  0.555  1.0
  S  S9  1  0.621  0.379  0.945  1.0
  S  S10  1  0.379  0.621  0.055  1.0
  S  S11  1  0.379  0.621  0.445  1.0
[/CIF]
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The material described by KCuZrS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six 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 40°. 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 in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_KZrCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   7.300
_cell_length_c   9.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.206
_symmetry_Int_Tables_number   1
_cell_volume   259.677
_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
  K  K0  1  0.745  0.255  0.250  1.0
  K  K1  1  0.255  0.745  0.750  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.467  0.533  0.250  1.0
  Cu  Cu5  1  0.533  0.467  0.750  1.0
  S  S6  1  0.064  0.936  0.250  1.0
  S  S7  1  0.936  0.064  0.750  1.0
  S  S8  1  0.621  0.379  0.555  1.0
  S  S9  1  0.621  0.379  0.945  1.0
  S  S10  1  0.379  0.621  0.055  1.0
  S  S11  1  0.379  0.621  0.445  1.0
[/CIF]
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