The structure described by FeAlF5 crystallizes in the orthorhombic Immm space group. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(1) and one Al(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_AlFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   5.153
_cell_angle_alpha   139.646
_cell_angle_beta   106.419
_cell_angle_gamma   87.437
_symmetry_Int_Tables_number   1
_cell_volume   81.710
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.794  0.500  0.294  1.0
  F  F3  1  0.206  0.500  0.706  1.0
  F  F4  1  0.260  0.260  0.000  1.0
  F  F5  1  0.740  0.740  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by FeAlF5 crystallizes in the orthorhombic Immm space group. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(1) and one Al(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_AlFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   5.153
_cell_angle_alpha   139.646
_cell_angle_beta   106.419
_cell_angle_gamma   87.437
_symmetry_Int_Tables_number   1
_cell_volume   81.710
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.794  0.500  0.294  1.0
  F  F3  1  0.206  0.500  0.706  1.0
  F  F4  1  0.260  0.260  0.000  1.0
  F  F5  1  0.740  0.740  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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