The material described by Th3F13Tl crystallizes in the orthorhombic Pmc2_1 space group. The structure consists of two 7440-28-0 atoms inside a Th3F13 framework. In the Th3F13 framework, there are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one F(1), one F(3), one F(5), one F(6), one F(7), one F(8), one F(9), and two equivalent F(2) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Th(1) atoms. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Th(1) and one Th(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. is represented by the CIF file [CIF]
data_Th3TlF13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.448
_cell_length_b   8.169
_cell_length_c   8.658
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.793
_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
  Th  Th0  1  0.892  0.500  0.085  1.0
  Th  Th1  1  0.108  0.500  0.585  1.0
  Th  Th2  1  0.602  0.247  0.751  1.0
  Th  Th3  1  0.602  0.753  0.751  1.0
  Th  Th4  1  0.398  0.753  0.251  1.0
  Th  Th5  1  0.398  0.247  0.251  1.0
  Tl  Tl6  1  0.898  0.000  0.394  1.0
  Tl  Tl7  1  0.102  0.000  0.894  1.0
  F  F8  1  0.772  0.000  0.717  1.0
  F  F9  1  0.228  0.000  0.217  1.0
  F  F10  1  0.454  0.196  0.989  1.0
  F  F11  1  0.454  0.804  0.989  1.0
  F  F12  1  0.546  0.804  0.489  1.0
  F  F13  1  0.546  0.196  0.489  1.0
  F  F14  1  0.639  0.500  0.906  1.0
  F  F15  1  0.361  0.500  0.406  1.0
  F  F16  1  0.032  0.500  0.849  1.0
  F  F17  1  0.968  0.500  0.349  1.0
  F  F18  1  0.596  0.500  0.626  1.0
  F  F19  1  0.404  0.500  0.126  1.0
  F  F20  1  0.304  0.327  0.721  1.0
  F  F21  1  0.304  0.673  0.721  1.0
  F  F22  1  0.696  0.673  0.221  1.0
  F  F23  1  0.696  0.327  0.221  1.0
  F  F24  1  0.826  0.244  0.942  1.0
  F  F25  1  0.826  0.756  0.942  1.0
  F  F26  1  0.174  0.756  0.442  1.0
  F  F27  1  0.174  0.244  0.442  1.0
  F  F28  1  0.436  0.000  0.739  1.0
  F  F29  1  0.564  0.000  0.239  1.0
  F  F30  1  0.117  0.695  0.128  1.0
  F  F31  1  0.117  0.305  0.128  1.0
  F  F32  1  0.883  0.305  0.628  1.0
  F  F33  1  0.883  0.695  0.628  1.0
[/CIF]
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The material described by Th3F13Tl crystallizes in the orthorhombic Pmc2_1 space group. The structure consists of two 7440-28-0 atoms inside a Th3F13 framework. In the Th3F13 framework, there are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one F(1), one F(3), one F(5), one F(6), one F(7), one F(8), one F(9), and two equivalent F(2) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Th(1) atoms. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Th(1) and one Th(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. is represented by the CIF file [CIF]
data_Th3TlF13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.448
_cell_length_b   8.169
_cell_length_c   8.658
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.793
_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
  Th  Th0  1  0.892  0.500  0.085  1.0
  Th  Th1  1  0.108  0.500  0.585  1.0
  Th  Th2  1  0.602  0.247  0.751  1.0
  Th  Th3  1  0.602  0.753  0.751  1.0
  Th  Th4  1  0.398  0.753  0.251  1.0
  Th  Th5  1  0.398  0.247  0.251  1.0
  Tl  Tl6  1  0.898  0.000  0.394  1.0
  Tl  Tl7  1  0.102  0.000  0.894  1.0
  F  F8  1  0.772  0.000  0.717  1.0
  F  F9  1  0.228  0.000  0.217  1.0
  F  F10  1  0.454  0.196  0.989  1.0
  F  F11  1  0.454  0.804  0.989  1.0
  F  F12  1  0.546  0.804  0.489  1.0
  F  F13  1  0.546  0.196  0.489  1.0
  F  F14  1  0.639  0.500  0.906  1.0
  F  F15  1  0.361  0.500  0.406  1.0
  F  F16  1  0.032  0.500  0.849  1.0
  F  F17  1  0.968  0.500  0.349  1.0
  F  F18  1  0.596  0.500  0.626  1.0
  F  F19  1  0.404  0.500  0.126  1.0
  F  F20  1  0.304  0.327  0.721  1.0
  F  F21  1  0.304  0.673  0.721  1.0
  F  F22  1  0.696  0.673  0.221  1.0
  F  F23  1  0.696  0.327  0.221  1.0
  F  F24  1  0.826  0.244  0.942  1.0
  F  F25  1  0.826  0.756  0.942  1.0
  F  F26  1  0.174  0.756  0.442  1.0
  F  F27  1  0.174  0.244  0.442  1.0
  F  F28  1  0.436  0.000  0.739  1.0
  F  F29  1  0.564  0.000  0.239  1.0
  F  F30  1  0.117  0.695  0.128  1.0
  F  F31  1  0.117  0.305  0.128  1.0
  F  F32  1  0.883  0.305  0.628  1.0
  F  F33  1  0.883  0.695  0.628  1.0
[/CIF]
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