The material structure described by CaTl6C2(O3F)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one F(1) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to one O(2) and one F(2) atom. In the second Tl site, Tl(2) is bonded in a distorted L-shaped geometry to one O(4), one F(1), and one F(2) atom. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth Tl site, Tl(4) is bonded in a distorted L-shaped geometry to one O(3) and one F(2) atom. In the fifth Tl site, Tl(5) is bonded in a distorted single-bond geometry to one F(2) atom. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one O(4) and one O(6) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), 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(4) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(2), one Tl(6), and one C(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ca(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(6), and one C(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(2) atom. In the second F site, F(2) is bonded in a distorted tetrahedral geometry to one Tl(1), one Tl(2), one Tl(4), and one Tl(5) atom. is represented by the CIF card [CIF]
data_CaTl6C2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.947
_cell_length_c   7.577
_cell_angle_alpha   121.473
_cell_angle_beta   87.870
_cell_angle_gamma   91.611
_symmetry_Int_Tables_number   1
_cell_volume   379.685
_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
  Ca  Ca0  1  0.014  0.928  0.128  1.0
  Tl  Tl1  1  0.194  0.682  0.428  1.0
  Tl  Tl2  1  0.704  0.919  0.670  1.0
  Tl  Tl3  1  0.759  0.419  0.624  1.0
  Tl  Tl4  1  0.426  0.172  0.351  1.0
  Tl  Tl5  1  0.182  0.257  0.833  1.0
  Tl  Tl6  1  0.601  0.645  0.129  1.0
  C  C7  1  0.265  0.666  0.839  1.0
  C  C8  1  0.791  0.304  0.118  1.0
  O  O9  1  0.224  0.670  0.011  1.0
  O  O10  1  0.202  0.810  0.823  1.0
  O  O11  1  0.359  0.525  0.693  1.0
  O  O12  1  0.712  0.287  0.958  1.0
  O  O13  1  0.877  0.153  0.096  1.0
  O  O14  1  0.784  0.469  0.294  1.0
  F  F15  1  0.974  0.979  0.441  1.0
  F  F16  1  0.401  0.007  0.563  1.0
[/CIF]
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The material structure described by CaTl6C2(O3F)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one F(1) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to one O(2) and one F(2) atom. In the second Tl site, Tl(2) is bonded in a distorted L-shaped geometry to one O(4), one F(1), and one F(2) atom. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth Tl site, Tl(4) is bonded in a distorted L-shaped geometry to one O(3) and one F(2) atom. In the fifth Tl site, Tl(5) is bonded in a distorted single-bond geometry to one F(2) atom. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one O(4) and one O(6) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), 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(4) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(2), one Tl(6), and one C(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ca(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(6), and one C(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(2) atom. In the second F site, F(2) is bonded in a distorted tetrahedral geometry to one Tl(1), one Tl(2), one Tl(4), and one Tl(5) atom. is represented by the CIF card [CIF]
data_CaTl6C2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.947
_cell_length_c   7.577
_cell_angle_alpha   121.473
_cell_angle_beta   87.870
_cell_angle_gamma   91.611
_symmetry_Int_Tables_number   1
_cell_volume   379.685
_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
  Ca  Ca0  1  0.014  0.928  0.128  1.0
  Tl  Tl1  1  0.194  0.682  0.428  1.0
  Tl  Tl2  1  0.704  0.919  0.670  1.0
  Tl  Tl3  1  0.759  0.419  0.624  1.0
  Tl  Tl4  1  0.426  0.172  0.351  1.0
  Tl  Tl5  1  0.182  0.257  0.833  1.0
  Tl  Tl6  1  0.601  0.645  0.129  1.0
  C  C7  1  0.265  0.666  0.839  1.0
  C  C8  1  0.791  0.304  0.118  1.0
  O  O9  1  0.224  0.670  0.011  1.0
  O  O10  1  0.202  0.810  0.823  1.0
  O  O11  1  0.359  0.525  0.693  1.0
  O  O12  1  0.712  0.287  0.958  1.0
  O  O13  1  0.877  0.153  0.096  1.0
  O  O14  1  0.784  0.469  0.294  1.0
  F  F15  1  0.974  0.979  0.441  1.0
  F  F16  1  0.401  0.007  0.563  1.0
[/CIF]
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