The material structure described by CuCr2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SCr3Cu2 square pyramids. is represented by the CIF card [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.457
_cell_length_b   5.665
_cell_length_c   5.907
_cell_angle_alpha   92.673
_cell_angle_beta   90.001
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   115.574
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cu  Cu2  1  1.000  0.000  0.000  1.0
  S  S3  1  0.000  0.730  0.674  1.0
  S  S4  1  0.500  0.740  0.176  1.0
  S  S5  1  0.500  0.260  0.824  1.0
  S  S6  1  0.000  0.270  0.326  1.0
[/CIF]
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The material structure described by CuCr2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SCr3Cu2 square pyramids. is represented by the CIF card [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.457
_cell_length_b   5.665
_cell_length_c   5.907
_cell_angle_alpha   92.673
_cell_angle_beta   90.001
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   115.574
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cu  Cu2  1  1.000  0.000  0.000  1.0
  S  S3  1  0.000  0.730  0.674  1.0
  S  S4  1  0.500  0.740  0.176  1.0
  S  S5  1  0.500  0.260  0.824  1.0
  S  S6  1  0.000  0.270  0.326  1.0
[/CIF]
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