The crystal structure described by Cr2CoSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Co(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Co(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CoSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the second Co site, Co(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CoS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing SCr3Co tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_Cr2CoSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   7.000
_cell_length_c   6.996
_cell_angle_alpha   90.000
_cell_angle_beta   59.958
_cell_angle_gamma   120.061
_symmetry_Int_Tables_number   1
_cell_volume   241.538
_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
  Cr  Cr0  1  0.514  0.507  0.993  1.0
  Cr  Cr1  1  0.514  0.007  0.993  1.0
  Cr  Cr2  1  0.999  0.999  0.519  1.0
  Cr  Cr3  1  0.999  0.999  0.982  1.0
  Co  Co4  1  0.711  0.356  0.394  1.0
  Co  Co5  1  0.266  0.633  0.617  1.0
  Se  Se6  1  0.002  0.759  0.249  1.0
  Se  Se7  1  0.002  0.244  0.249  1.0
  S  S8  1  0.484  0.242  0.774  1.0
  S  S9  1  0.484  0.242  0.242  1.0
  S  S10  1  0.997  0.246  0.752  1.0
  S  S11  1  0.997  0.750  0.752  1.0
  S  S12  1  0.515  0.758  0.227  1.0
  S  S13  1  0.515  0.758  0.758  1.0
[/CIF]
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The crystal structure described by Cr2CoSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Co(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Co(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CoSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the second Co site, Co(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CoS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing SCr3Co tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_Cr2CoSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   7.000
_cell_length_c   6.996
_cell_angle_alpha   90.000
_cell_angle_beta   59.958
_cell_angle_gamma   120.061
_symmetry_Int_Tables_number   1
_cell_volume   241.538
_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
  Cr  Cr0  1  0.514  0.507  0.993  1.0
  Cr  Cr1  1  0.514  0.007  0.993  1.0
  Cr  Cr2  1  0.999  0.999  0.519  1.0
  Cr  Cr3  1  0.999  0.999  0.982  1.0
  Co  Co4  1  0.711  0.356  0.394  1.0
  Co  Co5  1  0.266  0.633  0.617  1.0
  Se  Se6  1  0.002  0.759  0.249  1.0
  Se  Se7  1  0.002  0.244  0.249  1.0
  S  S8  1  0.484  0.242  0.774  1.0
  S  S9  1  0.484  0.242  0.242  1.0
  S  S10  1  0.997  0.246  0.752  1.0
  S  S11  1  0.997  0.750  0.752  1.0
  S  S12  1  0.515  0.758  0.227  1.0
  S  S13  1  0.515  0.758  0.758  1.0
[/CIF]
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