The crystal structure described by Tl3CO3F crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(2) and two equivalent F(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one O(1) and two equivalent F(1) atoms. In the third Tl site, Tl(3) is bonded in a distorted single-bond geometry to one O(3) and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tl(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tl(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(3) and one C(1) atom. F(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), and two equivalent Tl(3) atoms to form distorted face-sharing FTl6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3CO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.250
_cell_length_b   7.629
_cell_length_c   7.645
_cell_angle_alpha   60.108
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.013
_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
  Tl  Tl0  1  0.250  0.334  0.417  1.0
  Tl  Tl1  1  0.750  0.085  0.751  1.0
  Tl  Tl2  1  0.750  0.666  0.583  1.0
  Tl  Tl3  1  0.250  0.915  0.249  1.0
  Tl  Tl4  1  0.250  0.747  0.834  1.0
  Tl  Tl5  1  0.750  0.253  0.166  1.0
  C  C6  1  0.250  0.329  0.833  1.0
  C  C7  1  0.750  0.671  0.167  1.0
  O  O8  1  0.250  0.306  0.014  1.0
  O  O9  1  0.250  0.170  0.810  1.0
  O  O10  1  0.250  0.510  0.675  1.0
  O  O11  1  0.750  0.694  0.986  1.0
  O  O12  1  0.750  0.830  0.190  1.0
  O  O13  1  0.750  0.490  0.325  1.0
  F  F14  1  0.000  0.000  0.500  1.0
  F  F15  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Tl3CO3F crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(2) and two equivalent F(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one O(1) and two equivalent F(1) atoms. In the third Tl site, Tl(3) is bonded in a distorted single-bond geometry to one O(3) and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tl(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tl(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(3) and one C(1) atom. F(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), and two equivalent Tl(3) atoms to form distorted face-sharing FTl6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3CO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.250
_cell_length_b   7.629
_cell_length_c   7.645
_cell_angle_alpha   60.108
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.013
_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
  Tl  Tl0  1  0.250  0.334  0.417  1.0
  Tl  Tl1  1  0.750  0.085  0.751  1.0
  Tl  Tl2  1  0.750  0.666  0.583  1.0
  Tl  Tl3  1  0.250  0.915  0.249  1.0
  Tl  Tl4  1  0.250  0.747  0.834  1.0
  Tl  Tl5  1  0.750  0.253  0.166  1.0
  C  C6  1  0.250  0.329  0.833  1.0
  C  C7  1  0.750  0.671  0.167  1.0
  O  O8  1  0.250  0.306  0.014  1.0
  O  O9  1  0.250  0.170  0.810  1.0
  O  O10  1  0.250  0.510  0.675  1.0
  O  O11  1  0.750  0.694  0.986  1.0
  O  O12  1  0.750  0.830  0.190  1.0
  O  O13  1  0.750  0.490  0.325  1.0
  F  F14  1  0.000  0.000  0.500  1.0
  F  F15  1  0.500  0.000  0.500  1.0
[/CIF]
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