The crystal structure described by MgAl2(OF4)2 crystallizes in the orthorhombic Fmmm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form MgO2F4 octahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. Al(1) is bonded to two equivalent F(1); two equivalent F(2); and two F(3,3) atoms to form AlF6 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. O(1) is bonded in a single-bond geometry to one Mg(1) atom. There are six inequivalent F sites. In the first F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Al(1) atom. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the sixth F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAl2(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.123
_cell_length_c   7.246
_cell_angle_alpha   110.132
_cell_angle_beta   110.132
_cell_angle_gamma   91.504
_symmetry_Int_Tables_number   1
_cell_volume   165.345
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.300  0.700  0.000  1.0
  O  O4  1  0.700  0.300  0.000  1.0
  F  F5  1  0.084  0.084  0.780  1.0
  F  F6  1  0.916  0.916  0.220  1.0
  F  F7  1  0.305  0.305  0.220  1.0
  F  F8  1  0.695  0.695  0.780  1.0
  F  F9  1  0.716  0.716  0.433  1.0
  F  F10  1  0.284  0.284  0.567  1.0
  F  F11  1  0.250  0.750  0.500  1.0
  F  F12  1  0.750  0.250  0.500  1.0
[/CIF]
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The crystal structure described by MgAl2(OF4)2 crystallizes in the orthorhombic Fmmm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form MgO2F4 octahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. Al(1) is bonded to two equivalent F(1); two equivalent F(2); and two F(3,3) atoms to form AlF6 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. O(1) is bonded in a single-bond geometry to one Mg(1) atom. There are six inequivalent F sites. In the first F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Al(1) atom. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the sixth F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAl2(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.123
_cell_length_c   7.246
_cell_angle_alpha   110.132
_cell_angle_beta   110.132
_cell_angle_gamma   91.504
_symmetry_Int_Tables_number   1
_cell_volume   165.345
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.300  0.700  0.000  1.0
  O  O4  1  0.700  0.300  0.000  1.0
  F  F5  1  0.084  0.084  0.780  1.0
  F  F6  1  0.916  0.916  0.220  1.0
  F  F7  1  0.305  0.305  0.220  1.0
  F  F8  1  0.695  0.695  0.780  1.0
  F  F9  1  0.716  0.716  0.433  1.0
  F  F10  1  0.284  0.284  0.567  1.0
  F  F11  1  0.250  0.750  0.500  1.0
  F  F12  1  0.750  0.250  0.500  1.0
[/CIF]
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