The material described by MgAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Mg(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 Mg(1)O6 octahedra and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. 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 Mg(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 Mg(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 Mg(1), one Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_MgAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.679
_cell_length_b   5.679
_cell_length_c   5.679
_cell_angle_alpha   120.392
_cell_angle_beta   119.615
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   129.472
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Al  Al2  1  0.116  0.866  0.250  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.884  0.134  0.750  1.0
  O  O6  1  0.235  0.735  0.501  1.0
  O  O7  1  0.734  0.735  0.999  1.0
  O  O8  1  0.247  0.261  0.515  1.0
  O  O9  1  0.247  0.732  0.985  1.0
  O  O10  1  0.753  0.268  0.015  1.0
  O  O11  1  0.266  0.265  0.001  1.0
  O  O12  1  0.753  0.739  0.485  1.0
  O  O13  1  0.765  0.265  0.499  1.0
[/CIF]
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The material described by MgAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Mg(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 Mg(1)O6 octahedra and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. 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 Mg(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 Mg(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 Mg(1), one Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_MgAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.679
_cell_length_b   5.679
_cell_length_c   5.679
_cell_angle_alpha   120.392
_cell_angle_beta   119.615
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   129.472
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Al  Al2  1  0.116  0.866  0.250  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.884  0.134  0.750  1.0
  O  O6  1  0.235  0.735  0.501  1.0
  O  O7  1  0.734  0.735  0.999  1.0
  O  O8  1  0.247  0.261  0.515  1.0
  O  O9  1  0.247  0.732  0.985  1.0
  O  O10  1  0.753  0.268  0.015  1.0
  O  O11  1  0.266  0.265  0.001  1.0
  O  O12  1  0.753  0.739  0.485  1.0
  O  O13  1  0.765  0.265  0.499  1.0
[/CIF]
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