The compound described by CaF3Tl crystallizes in the trigonal R3c space group. The structure consists of six 7440-28-0 atoms inside a CaF3 framework. In the CaF3 framework, Ca(1) is bonded to six equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 19°. F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaTlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.257
_cell_length_c   6.257
_cell_angle_alpha   60.443
_cell_angle_beta   60.443
_cell_angle_gamma   60.443
_symmetry_Int_Tables_number   1
_cell_volume   174.912
_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
  Ca  Ca0  1  0.008  0.008  0.008  1.0
  Ca  Ca1  1  0.508  0.508  0.508  1.0
  Tl  Tl2  1  0.268  0.268  0.268  1.0
  Tl  Tl3  1  0.768  0.768  0.768  1.0
  F  F4  1  0.238  0.813  0.701  1.0
  F  F5  1  0.813  0.701  0.238  1.0
  F  F6  1  0.701  0.238  0.813  1.0
  F  F7  1  0.201  0.313  0.738  1.0
  F  F8  1  0.738  0.201  0.313  1.0
  F  F9  1  0.313  0.738  0.201  1.0
[/CIF]
.
The compound described by CaF3Tl crystallizes in the trigonal R3c space group. The structure consists of six 7440-28-0 atoms inside a CaF3 framework. In the CaF3 framework, Ca(1) is bonded to six equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 19°. F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaTlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.257
_cell_length_c   6.257
_cell_angle_alpha   60.443
_cell_angle_beta   60.443
_cell_angle_gamma   60.443
_symmetry_Int_Tables_number   1
_cell_volume   174.912
_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
  Ca  Ca0  1  0.008  0.008  0.008  1.0
  Ca  Ca1  1  0.508  0.508  0.508  1.0
  Tl  Tl2  1  0.268  0.268  0.268  1.0
  Tl  Tl3  1  0.768  0.768  0.768  1.0
  F  F4  1  0.238  0.813  0.701  1.0
  F  F5  1  0.813  0.701  0.238  1.0
  F  F6  1  0.701  0.238  0.813  1.0
  F  F7  1  0.201  0.313  0.738  1.0
  F  F8  1  0.738  0.201  0.313  1.0
  F  F9  1  0.313  0.738  0.201  1.0
[/CIF]
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