The structure described by TiAlF5 crystallizes in the orthorhombic Immm space group. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Ti(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 Ti(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 Ti(1) and one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ti(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 Ti(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.312
_cell_length_c   5.312
_cell_angle_alpha   140.073
_cell_angle_beta   106.626
_cell_angle_gamma   86.962
_symmetry_Int_Tables_number   1
_cell_volume   88.721
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  F  F2  1  0.793  0.500  0.293  1.0
  F  F3  1  0.207  0.500  0.707  1.0
  F  F4  1  0.267  0.267  0.000  1.0
  F  F5  1  0.733  0.733  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by TiAlF5 crystallizes in the orthorhombic Immm space group. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Ti(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 Ti(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 Ti(1) and one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ti(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 Ti(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.312
_cell_length_c   5.312
_cell_angle_alpha   140.073
_cell_angle_beta   106.626
_cell_angle_gamma   86.962
_symmetry_Int_Tables_number   1
_cell_volume   88.721
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  F  F2  1  0.793  0.500  0.293  1.0
  F  F3  1  0.207  0.500  0.707  1.0
  F  F4  1  0.267  0.267  0.000  1.0
  F  F5  1  0.733  0.733  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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