The crystal structure described by Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. Tl(1) is bonded to one O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted TlOF4 square pyramids that share corners with four equivalent Al(1)F6 octahedra, corners with two equivalent Tl(1)OF4 square pyramids, and  a faceface with one Tl(1)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 57-65°. 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 eight equivalent Tl(1)OF4 square pyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a water-like geometry to two equivalent Tl(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one Al(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Tl(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. is represented by the CIF file [CIF]
data_AlTl2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.546
_cell_length_c   7.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.297
_symmetry_Int_Tables_number   1
_cell_volume   317.592
_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
  Al  Al0  1  0.000  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.524  0.149  0.250  1.0
  Tl  Tl3  1  0.851  0.476  0.750  1.0
  Tl  Tl4  1  0.476  0.851  0.750  1.0
  Tl  Tl5  1  0.149  0.524  0.250  1.0
  O  O6  1  0.486  0.486  0.250  1.0
  O  O7  1  0.514  0.514  0.750  1.0
  F  F8  1  0.196  0.804  0.500  1.0
  F  F9  1  0.196  0.804  0.000  1.0
  F  F10  1  0.804  0.196  0.500  1.0
  F  F11  1  0.804  0.196  0.000  1.0
  F  F12  1  0.196  0.196  0.470  1.0
  F  F13  1  0.804  0.804  0.530  1.0
  F  F14  1  0.196  0.196  0.030  1.0
  F  F15  1  0.804  0.804  0.970  1.0
  F  F16  1  0.972  0.972  0.250  1.0
  F  F17  1  0.028  0.028  0.750  1.0
[/CIF]
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The crystal structure described by Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. Tl(1) is bonded to one O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted TlOF4 square pyramids that share corners with four equivalent Al(1)F6 octahedra, corners with two equivalent Tl(1)OF4 square pyramids, and  a faceface with one Tl(1)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 57-65°. 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 eight equivalent Tl(1)OF4 square pyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a water-like geometry to two equivalent Tl(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one Al(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Tl(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. is represented by the CIF file [CIF]
data_AlTl2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.546
_cell_length_c   7.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.297
_symmetry_Int_Tables_number   1
_cell_volume   317.592
_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
  Al  Al0  1  0.000  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.524  0.149  0.250  1.0
  Tl  Tl3  1  0.851  0.476  0.750  1.0
  Tl  Tl4  1  0.476  0.851  0.750  1.0
  Tl  Tl5  1  0.149  0.524  0.250  1.0
  O  O6  1  0.486  0.486  0.250  1.0
  O  O7  1  0.514  0.514  0.750  1.0
  F  F8  1  0.196  0.804  0.500  1.0
  F  F9  1  0.196  0.804  0.000  1.0
  F  F10  1  0.804  0.196  0.500  1.0
  F  F11  1  0.804  0.196  0.000  1.0
  F  F12  1  0.196  0.196  0.470  1.0
  F  F13  1  0.804  0.804  0.530  1.0
  F  F14  1  0.196  0.196  0.030  1.0
  F  F15  1  0.804  0.804  0.970  1.0
  F  F16  1  0.972  0.972  0.250  1.0
  F  F17  1  0.028  0.028  0.750  1.0
[/CIF]
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