The material described by (Fe3AlF14)2F2 crystallizes in the monoclinic C2/m space group. The structure consists of two hydrofluoric acid atoms inside a Fe3AlF14 framework. In the Fe3AlF14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Al(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. In the second Fe site, Fe(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. Al(1) is bonded to two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form AlF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Fe(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Fe(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Fe(1) and one Al(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Al(1) atom. is represented by the CIF file [CIF]
data_AlFe3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.647
_cell_length_b   5.347
_cell_length_c   5.347
_cell_angle_alpha   76.760
_cell_angle_beta   71.339
_cell_angle_gamma   71.339
_symmetry_Int_Tables_number   1
_cell_volume   245.122
_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  0.833  0.500  0.500  1.0
  Fe  Fe1  1  0.012  0.001  0.001  1.0
  Fe  Fe2  1  0.333  0.000  0.000  1.0
  Fe  Fe3  1  0.654  0.999  0.999  1.0
  F  F4  1  0.170  0.822  0.190  1.0
  F  F5  1  0.496  0.810  0.178  1.0
  F  F6  1  0.833  0.802  0.198  1.0
  F  F7  1  0.170  0.190  0.822  1.0
  F  F8  1  0.496  0.178  0.810  1.0
  F  F9  1  0.833  0.198  0.802  1.0
  F  F10  1  0.258  0.229  0.229  1.0
  F  F11  1  0.582  0.234  0.234  1.0
  F  F12  1  0.912  0.256  0.256  1.0
  F  F13  1  0.084  0.766  0.766  1.0
  F  F14  1  0.409  0.771  0.771  1.0
  F  F15  1  0.754  0.744  0.744  1.0
  F  F16  1  0.012  0.497  0.497  1.0
  F  F17  1  0.333  0.500  0.500  1.0
  F  F18  1  0.655  0.503  0.503  1.0
[/CIF]
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The material described by (Fe3AlF14)2F2 crystallizes in the monoclinic C2/m space group. The structure consists of two hydrofluoric acid atoms inside a Fe3AlF14 framework. In the Fe3AlF14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Al(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. In the second Fe site, Fe(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. Al(1) is bonded to two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form AlF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Fe(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Fe(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Fe(1) and one Al(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Al(1) atom. is represented by the CIF file [CIF]
data_AlFe3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.647
_cell_length_b   5.347
_cell_length_c   5.347
_cell_angle_alpha   76.760
_cell_angle_beta   71.339
_cell_angle_gamma   71.339
_symmetry_Int_Tables_number   1
_cell_volume   245.122
_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  0.833  0.500  0.500  1.0
  Fe  Fe1  1  0.012  0.001  0.001  1.0
  Fe  Fe2  1  0.333  0.000  0.000  1.0
  Fe  Fe3  1  0.654  0.999  0.999  1.0
  F  F4  1  0.170  0.822  0.190  1.0
  F  F5  1  0.496  0.810  0.178  1.0
  F  F6  1  0.833  0.802  0.198  1.0
  F  F7  1  0.170  0.190  0.822  1.0
  F  F8  1  0.496  0.178  0.810  1.0
  F  F9  1  0.833  0.198  0.802  1.0
  F  F10  1  0.258  0.229  0.229  1.0
  F  F11  1  0.582  0.234  0.234  1.0
  F  F12  1  0.912  0.256  0.256  1.0
  F  F13  1  0.084  0.766  0.766  1.0
  F  F14  1  0.409  0.771  0.771  1.0
  F  F15  1  0.754  0.744  0.744  1.0
  F  F16  1  0.012  0.497  0.497  1.0
  F  F17  1  0.333  0.500  0.500  1.0
  F  F18  1  0.655  0.503  0.503  1.0
[/CIF]
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