The crystal structure described by TiNbTl(O2F)2 crystallizes in the monoclinic Cc space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one F(1), and two equivalent F(2) atoms to form TiO3F3 octahedra that share corners with two equivalent Ti(1)O3F3 octahedra and corners with four equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Nb(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form NbO5F octahedra that share corners with two equivalent Nb(1)O5F octahedra and corners with four equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Tl(1) is bonded in a distorted water-like geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Tl(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Nb(1), and one Tl(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiNbTl(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.364
_cell_length_b   7.364
_cell_length_c   7.453
_cell_angle_alpha   60.984
_cell_angle_beta   60.984
_cell_angle_gamma   90.217
_symmetry_Int_Tables_number   1
_cell_volume   293.546
_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
  Ti  Ti0  1  0.999  0.510  0.986  1.0
  Ti  Ti1  1  0.510  0.999  0.486  1.0
  Nb  Nb2  1  0.981  0.998  0.011  1.0
  Nb  Nb3  1  0.998  0.981  0.511  1.0
  Tl  Tl4  1  0.413  0.735  0.173  1.0
  Tl  Tl5  1  0.735  0.413  0.673  1.0
  O  O6  1  0.052  0.308  0.898  1.0
  O  O7  1  0.069  0.932  0.250  1.0
  O  O8  1  0.308  0.052  0.398  1.0
  O  O9  1  0.691  0.950  0.607  1.0
  O  O10  1  0.676  0.930  0.258  1.0
  O  O11  1  0.932  0.069  0.750  1.0
  O  O12  1  0.950  0.691  0.107  1.0
  O  O13  1  0.930  0.676  0.758  1.0
  F  F14  1  0.068  0.324  0.247  1.0
  F  F15  1  0.685  0.316  0.251  1.0
  F  F16  1  0.324  0.068  0.747  1.0
  F  F17  1  0.316  0.685  0.751  1.0
[/CIF]
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The crystal structure described by TiNbTl(O2F)2 crystallizes in the monoclinic Cc space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one F(1), and two equivalent F(2) atoms to form TiO3F3 octahedra that share corners with two equivalent Ti(1)O3F3 octahedra and corners with four equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Nb(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form NbO5F octahedra that share corners with two equivalent Nb(1)O5F octahedra and corners with four equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Tl(1) is bonded in a distorted water-like geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Tl(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Nb(1), and one Tl(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiNbTl(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.364
_cell_length_b   7.364
_cell_length_c   7.453
_cell_angle_alpha   60.984
_cell_angle_beta   60.984
_cell_angle_gamma   90.217
_symmetry_Int_Tables_number   1
_cell_volume   293.546
_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
  Ti  Ti0  1  0.999  0.510  0.986  1.0
  Ti  Ti1  1  0.510  0.999  0.486  1.0
  Nb  Nb2  1  0.981  0.998  0.011  1.0
  Nb  Nb3  1  0.998  0.981  0.511  1.0
  Tl  Tl4  1  0.413  0.735  0.173  1.0
  Tl  Tl5  1  0.735  0.413  0.673  1.0
  O  O6  1  0.052  0.308  0.898  1.0
  O  O7  1  0.069  0.932  0.250  1.0
  O  O8  1  0.308  0.052  0.398  1.0
  O  O9  1  0.691  0.950  0.607  1.0
  O  O10  1  0.676  0.930  0.258  1.0
  O  O11  1  0.932  0.069  0.750  1.0
  O  O12  1  0.950  0.691  0.107  1.0
  O  O13  1  0.930  0.676  0.758  1.0
  F  F14  1  0.068  0.324  0.247  1.0
  F  F15  1  0.685  0.316  0.251  1.0
  F  F16  1  0.324  0.068  0.747  1.0
  F  F17  1  0.316  0.685  0.751  1.0
[/CIF]
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