The crystal structure described by MgAlH4O2F5 crystallizes in the orthorhombic Imma 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 43°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Al(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAlH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   7.145
_cell_length_c   7.145
_cell_angle_alpha   124.738
_cell_angle_beta   119.517
_cell_angle_gamma   86.416
_symmetry_Int_Tables_number   1
_cell_volume   248.364
_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  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.988  0.721  0.516  1.0
  H  H5  1  0.512  0.028  0.733  1.0
  H  H6  1  0.796  0.279  0.267  1.0
  H  H7  1  0.704  0.972  0.484  1.0
  H  H8  1  0.204  0.721  0.733  1.0
  H  H9  1  0.488  0.972  0.267  1.0
  H  H10  1  0.012  0.279  0.484  1.0
  H  H11  1  0.296  0.028  0.516  1.0
  O  O12  1  0.423  0.133  0.709  1.0
  O  O13  1  0.923  0.214  0.291  1.0
  O  O14  1  0.077  0.786  0.709  1.0
  O  O15  1  0.577  0.867  0.291  1.0
  F  F16  1  0.920  0.188  0.856  1.0
  F  F17  1  0.250  0.571  0.321  1.0
  F  F18  1  0.750  0.429  0.679  1.0
  F  F19  1  0.832  0.564  0.144  1.0
  F  F20  1  0.168  0.436  0.856  1.0
  F  F21  1  0.580  0.436  0.268  1.0
  F  F22  1  0.420  0.564  0.732  1.0
  F  F23  1  0.080  0.812  0.144  1.0
  F  F24  1  0.668  0.812  0.732  1.0
  F  F25  1  0.332  0.188  0.268  1.0
[/CIF]
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The crystal structure described by MgAlH4O2F5 crystallizes in the orthorhombic Imma 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 43°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Al(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAlH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   7.145
_cell_length_c   7.145
_cell_angle_alpha   124.738
_cell_angle_beta   119.517
_cell_angle_gamma   86.416
_symmetry_Int_Tables_number   1
_cell_volume   248.364
_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  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.988  0.721  0.516  1.0
  H  H5  1  0.512  0.028  0.733  1.0
  H  H6  1  0.796  0.279  0.267  1.0
  H  H7  1  0.704  0.972  0.484  1.0
  H  H8  1  0.204  0.721  0.733  1.0
  H  H9  1  0.488  0.972  0.267  1.0
  H  H10  1  0.012  0.279  0.484  1.0
  H  H11  1  0.296  0.028  0.516  1.0
  O  O12  1  0.423  0.133  0.709  1.0
  O  O13  1  0.923  0.214  0.291  1.0
  O  O14  1  0.077  0.786  0.709  1.0
  O  O15  1  0.577  0.867  0.291  1.0
  F  F16  1  0.920  0.188  0.856  1.0
  F  F17  1  0.250  0.571  0.321  1.0
  F  F18  1  0.750  0.429  0.679  1.0
  F  F19  1  0.832  0.564  0.144  1.0
  F  F20  1  0.168  0.436  0.856  1.0
  F  F21  1  0.580  0.436  0.268  1.0
  F  F22  1  0.420  0.564  0.732  1.0
  F  F23  1  0.080  0.812  0.144  1.0
  F  F24  1  0.668  0.812  0.732  1.0
  F  F25  1  0.332  0.188  0.268  1.0
[/CIF]
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