The crystal structure described by CoCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CoCu2S tetrahedra, and corners with four equivalent S(2)Co2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 62-68°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)Co2CuS tetrahedra, and corners with four equivalent S(1)CoCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-69°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Cu(1), and one S(1) atom to form SCoCu2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CoCu2S tetrahedra, and corners with eight equivalent S(2)Co2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 69-79°. In the second S site, S(2) is bonded to two equivalent Co(1), one Cu(1), and one S(2) atom to form distorted SCo2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2CuS tetrahedra, and corners with eight equivalent S(1)CoCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 73-82°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.585
_cell_length_c   5.762
_cell_angle_alpha   88.979
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.565
_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
  Co  Co0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.598  0.100  0.112  1.0
  S  S5  1  0.098  0.400  0.888  1.0
  S  S6  1  0.385  0.616  0.409  1.0
  S  S7  1  0.885  0.884  0.591  1.0
  S  S8  1  0.402  0.900  0.888  1.0
  S  S9  1  0.902  0.600  0.112  1.0
  S  S10  1  0.615  0.384  0.591  1.0
  S  S11  1  0.115  0.116  0.409  1.0
[/CIF]
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The crystal structure described by CoCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CoCu2S tetrahedra, and corners with four equivalent S(2)Co2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 62-68°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)Co2CuS tetrahedra, and corners with four equivalent S(1)CoCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-69°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Cu(1), and one S(1) atom to form SCoCu2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CoCu2S tetrahedra, and corners with eight equivalent S(2)Co2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 69-79°. In the second S site, S(2) is bonded to two equivalent Co(1), one Cu(1), and one S(2) atom to form distorted SCo2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2CuS tetrahedra, and corners with eight equivalent S(1)CoCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 73-82°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.585
_cell_length_c   5.762
_cell_angle_alpha   88.979
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.565
_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
  Co  Co0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.598  0.100  0.112  1.0
  S  S5  1  0.098  0.400  0.888  1.0
  S  S6  1  0.385  0.616  0.409  1.0
  S  S7  1  0.885  0.884  0.591  1.0
  S  S8  1  0.402  0.900  0.888  1.0
  S  S9  1  0.902  0.600  0.112  1.0
  S  S10  1  0.615  0.384  0.591  1.0
  S  S11  1  0.115  0.116  0.409  1.0
[/CIF]
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