The material described by CuCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the second S site, S(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.482
_cell_length_c   5.667
_cell_angle_alpha   65.062
_cell_angle_beta   65.062
_cell_angle_gamma   29.898
_symmetry_Int_Tables_number   1
_cell_volume   106.797
_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  0.757  0.757  0.189  1.0
  Cr  Cr1  1  0.243  0.243  0.811  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.384  0.384  0.959  1.0
  S  S4  1  0.616  0.616  0.041  1.0
  S  S5  1  0.853  0.853  0.485  1.0
  S  S6  1  0.147  0.147  0.515  1.0
[/CIF]
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The material described by CuCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the second S site, S(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.482
_cell_length_c   5.667
_cell_angle_alpha   65.062
_cell_angle_beta   65.062
_cell_angle_gamma   29.898
_symmetry_Int_Tables_number   1
_cell_volume   106.797
_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  0.757  0.757  0.189  1.0
  Cr  Cr1  1  0.243  0.243  0.811  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.384  0.384  0.959  1.0
  S  S4  1  0.616  0.616  0.041  1.0
  S  S5  1  0.853  0.853  0.485  1.0
  S  S6  1  0.147  0.147  0.515  1.0
[/CIF]
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