The material described by ZnAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with six equivalent Zn(1)O6 octahedra and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Al site, Al(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zn(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.795
_cell_length_b   5.795
_cell_length_c   5.795
_cell_angle_alpha   120.963
_cell_angle_beta   119.559
_cell_angle_gamma   89.552
_symmetry_Int_Tables_number   1
_cell_volume   137.029
_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  0.885  0.135  0.750  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.115  0.865  0.250  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.268  0.995  1.0
  O  O7  1  0.757  0.272  0.015  1.0
  O  O8  1  0.773  0.268  0.505  1.0
  O  O9  1  0.757  0.742  0.485  1.0
  O  O10  1  0.243  0.258  0.515  1.0
  O  O11  1  0.227  0.732  0.495  1.0
  O  O12  1  0.243  0.728  0.985  1.0
  O  O13  1  0.737  0.732  0.005  1.0
[/CIF]
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The material described by ZnAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with six equivalent Zn(1)O6 octahedra and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Al site, Al(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zn(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.795
_cell_length_b   5.795
_cell_length_c   5.795
_cell_angle_alpha   120.963
_cell_angle_beta   119.559
_cell_angle_gamma   89.552
_symmetry_Int_Tables_number   1
_cell_volume   137.029
_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  0.885  0.135  0.750  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.115  0.865  0.250  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.268  0.995  1.0
  O  O7  1  0.757  0.272  0.015  1.0
  O  O8  1  0.773  0.268  0.505  1.0
  O  O9  1  0.757  0.742  0.485  1.0
  O  O10  1  0.243  0.258  0.515  1.0
  O  O11  1  0.227  0.732  0.495  1.0
  O  O12  1  0.243  0.728  0.985  1.0
  O  O13  1  0.737  0.732  0.005  1.0
[/CIF]
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