The crystal structure described by CsTlF4 crystallizes in the orthorhombic Pca2_1 space group. Cs(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(3), three equivalent F(1), and three equivalent F(4) atoms. Tl(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Tl(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Tl(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   8.561
_cell_length_c   8.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.137
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.513  0.197  0.802  1.0
  Cs  Cs1  1  0.487  0.803  0.302  1.0
  Cs  Cs2  1  0.487  0.697  0.802  1.0
  Cs  Cs3  1  0.513  0.303  0.302  1.0
  Tl  Tl4  1  0.001  0.994  0.553  1.0
  Tl  Tl5  1  0.999  0.006  0.053  1.0
  Tl  Tl6  1  0.999  0.494  0.553  1.0
  Tl  Tl7  1  0.001  0.506  0.053  1.0
  F  F8  1  0.292  0.061  0.496  1.0
  F  F9  1  0.708  0.939  0.996  1.0
  F  F10  1  0.708  0.561  0.496  1.0
  F  F11  1  0.292  0.439  0.996  1.0
  F  F12  1  0.093  0.013  0.803  1.0
  F  F13  1  0.907  0.987  0.303  1.0
  F  F14  1  0.907  0.513  0.803  1.0
  F  F15  1  0.093  0.487  0.303  1.0
  F  F16  1  0.122  0.744  0.560  1.0
  F  F17  1  0.878  0.256  0.060  1.0
  F  F18  1  0.878  0.244  0.560  1.0
  F  F19  1  0.122  0.756  0.060  1.0
  F  F20  1  0.291  0.420  0.606  1.0
  F  F21  1  0.709  0.580  0.106  1.0
  F  F22  1  0.709  0.920  0.606  1.0
  F  F23  1  0.291  0.080  0.106  1.0
[/CIF]
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The crystal structure described by CsTlF4 crystallizes in the orthorhombic Pca2_1 space group. Cs(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(3), three equivalent F(1), and three equivalent F(4) atoms. Tl(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Tl(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Tl(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   8.561
_cell_length_c   8.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.137
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.513  0.197  0.802  1.0
  Cs  Cs1  1  0.487  0.803  0.302  1.0
  Cs  Cs2  1  0.487  0.697  0.802  1.0
  Cs  Cs3  1  0.513  0.303  0.302  1.0
  Tl  Tl4  1  0.001  0.994  0.553  1.0
  Tl  Tl5  1  0.999  0.006  0.053  1.0
  Tl  Tl6  1  0.999  0.494  0.553  1.0
  Tl  Tl7  1  0.001  0.506  0.053  1.0
  F  F8  1  0.292  0.061  0.496  1.0
  F  F9  1  0.708  0.939  0.996  1.0
  F  F10  1  0.708  0.561  0.496  1.0
  F  F11  1  0.292  0.439  0.996  1.0
  F  F12  1  0.093  0.013  0.803  1.0
  F  F13  1  0.907  0.987  0.303  1.0
  F  F14  1  0.907  0.513  0.803  1.0
  F  F15  1  0.093  0.487  0.303  1.0
  F  F16  1  0.122  0.744  0.560  1.0
  F  F17  1  0.878  0.256  0.060  1.0
  F  F18  1  0.878  0.244  0.560  1.0
  F  F19  1  0.122  0.756  0.060  1.0
  F  F20  1  0.291  0.420  0.606  1.0
  F  F21  1  0.709  0.580  0.106  1.0
  F  F22  1  0.709  0.920  0.606  1.0
  F  F23  1  0.291  0.080  0.106  1.0
[/CIF]
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