The material structure described by ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. Al(1) is bonded to six equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Zn(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. S(1) is bonded to one Zn(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SAl3Zn trigonal pyramids. is represented by the CIF card [CIF]
data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.077
_cell_length_b   7.077
_cell_length_c   7.077
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   250.648
_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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.125  0.125  0.125  1.0
  Zn  Zn5  1  0.875  0.875  0.875  1.0
  S  S6  1  0.259  0.259  0.722  1.0
  S  S7  1  0.741  0.741  0.741  1.0
  S  S8  1  0.259  0.259  0.259  1.0
  S  S9  1  0.741  0.741  0.278  1.0
  S  S10  1  0.278  0.741  0.741  1.0
  S  S11  1  0.741  0.278  0.741  1.0
  S  S12  1  0.722  0.259  0.259  1.0
  S  S13  1  0.259  0.722  0.259  1.0
[/CIF]
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The material structure described by ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. Al(1) is bonded to six equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Zn(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. S(1) is bonded to one Zn(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SAl3Zn trigonal pyramids. is represented by the CIF card [CIF]
data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.077
_cell_length_b   7.077
_cell_length_c   7.077
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   250.648
_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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.125  0.125  0.125  1.0
  Zn  Zn5  1  0.875  0.875  0.875  1.0
  S  S6  1  0.259  0.259  0.722  1.0
  S  S7  1  0.741  0.741  0.741  1.0
  S  S8  1  0.259  0.259  0.259  1.0
  S  S9  1  0.741  0.741  0.278  1.0
  S  S10  1  0.278  0.741  0.741  1.0
  S  S11  1  0.741  0.278  0.741  1.0
  S  S12  1  0.722  0.259  0.259  1.0
  S  S13  1  0.259  0.722  0.259  1.0
[/CIF]
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