The compound described by ZnAl2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with four equivalent Al(2)Se4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Al(2)Se4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Al(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.566
_cell_length_c   6.728
_cell_angle_alpha   114.434
_cell_angle_beta   114.434
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.043
_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
  Al  Al0  1  0.250  0.750  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Zn  Zn2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.393  0.380  0.263  1.0
  Se  Se4  1  0.118  0.607  0.737  1.0
  Se  Se5  1  0.620  0.131  0.737  1.0
  Se  Se6  1  0.869  0.882  0.263  1.0
[/CIF]
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The compound described by ZnAl2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with four equivalent Al(2)Se4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Al(2)Se4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Al(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.566
_cell_length_c   6.728
_cell_angle_alpha   114.434
_cell_angle_beta   114.434
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.043
_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
  Al  Al0  1  0.250  0.750  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Zn  Zn2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.393  0.380  0.263  1.0
  Se  Se4  1  0.118  0.607  0.737  1.0
  Se  Se5  1  0.620  0.131  0.737  1.0
  Se  Se6  1  0.869  0.882  0.263  1.0
[/CIF]
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