The material described by Cr2Zn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CrSe3S3 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and edges with six equivalent Cr(1)Se3S3 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Zn site, Zn(2) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. Se(1) is bonded to three equivalent Cr(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing SeZnCr3 tetrahedra. S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_ZnCr2(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   7.306
_cell_length_c   7.306
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   275.786
_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
  Zn  Zn0  1  0.750  0.750  0.750  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.638  0.121  0.121  1.0
  Cr  Cr3  1  0.121  0.638  0.121  1.0
  Cr  Cr4  1  0.121  0.121  0.638  1.0
  Cr  Cr5  1  0.121  0.121  0.121  1.0
  Se  Se6  1  0.906  0.365  0.365  1.0
  Se  Se7  1  0.365  0.906  0.365  1.0
  Se  Se8  1  0.365  0.365  0.906  1.0
  Se  Se9  1  0.365  0.365  0.365  1.0
  S  S10  1  0.342  0.886  0.886  1.0
  S  S11  1  0.886  0.342  0.886  1.0
  S  S12  1  0.886  0.886  0.342  1.0
  S  S13  1  0.886  0.886  0.886  1.0
[/CIF]
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The material described by Cr2Zn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CrSe3S3 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and edges with six equivalent Cr(1)Se3S3 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Zn site, Zn(2) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. Se(1) is bonded to three equivalent Cr(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing SeZnCr3 tetrahedra. S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_ZnCr2(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   7.306
_cell_length_c   7.306
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   275.786
_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
  Zn  Zn0  1  0.750  0.750  0.750  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.638  0.121  0.121  1.0
  Cr  Cr3  1  0.121  0.638  0.121  1.0
  Cr  Cr4  1  0.121  0.121  0.638  1.0
  Cr  Cr5  1  0.121  0.121  0.121  1.0
  Se  Se6  1  0.906  0.365  0.365  1.0
  Se  Se7  1  0.365  0.906  0.365  1.0
  Se  Se8  1  0.365  0.365  0.906  1.0
  Se  Se9  1  0.365  0.365  0.365  1.0
  S  S10  1  0.342  0.886  0.886  1.0
  S  S11  1  0.886  0.342  0.886  1.0
  S  S12  1  0.886  0.886  0.342  1.0
  S  S13  1  0.886  0.886  0.886  1.0
[/CIF]
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