The compound described by ThF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one F(1), one F(4), one F(5), one F(6), one F(7), two equivalent F(2), and two equivalent F(3) atoms. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth F site, F(3) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Th(2) atoms. In the fifth F site, F(4) is bonded in a linear geometry to two equivalent Th(2) atoms. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the seventh F site, F(6) is bonded in a bent 120 degrees geometry to one Th(1) and one Th(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.247
_cell_length_b   8.247
_cell_length_c   9.144
_cell_angle_alpha   56.844
_cell_angle_beta   56.844
_cell_angle_gamma   71.644
_symmetry_Int_Tables_number   1
_cell_volume   435.713
_cell_formula_units_Z   6
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  0.197  0.803  0.250  1.0
  Th  Th1  1  0.803  0.197  0.750  1.0
  Th  Th2  1  0.410  0.239  0.264  1.0
  Th  Th3  1  0.761  0.590  0.236  1.0
  Th  Th4  1  0.590  0.761  0.736  1.0
  Th  Th5  1  0.239  0.410  0.764  1.0
  F  F6  1  0.641  0.359  0.250  1.0
  F  F7  1  0.359  0.641  0.750  1.0
  F  F8  1  0.265  0.453  0.429  1.0
  F  F9  1  0.547  0.735  0.071  1.0
  F  F10  1  0.735  0.547  0.571  1.0
  F  F11  1  0.453  0.265  0.929  1.0
  F  F12  1  0.328  0.555  0.086  1.0
  F  F13  1  0.445  0.672  0.414  1.0
  F  F14  1  0.672  0.445  0.914  1.0
  F  F15  1  0.555  0.328  0.586  1.0
  F  F16  1  0.000  0.500  0.000  1.0
  F  F17  1  0.500  0.000  0.500  1.0
  F  F18  1  0.007  0.261  0.809  1.0
  F  F19  1  0.739  0.993  0.691  1.0
  F  F20  1  0.993  0.739  0.191  1.0
  F  F21  1  0.261  0.007  0.309  1.0
  F  F22  1  0.347  0.934  0.888  1.0
  F  F23  1  0.066  0.653  0.612  1.0
  F  F24  1  0.653  0.066  0.112  1.0
  F  F25  1  0.934  0.347  0.388  1.0
  F  F26  1  0.126  0.129  0.067  1.0
  F  F27  1  0.871  0.874  0.433  1.0
  F  F28  1  0.874  0.871  0.933  1.0
  F  F29  1  0.129  0.126  0.567  1.0
[/CIF]
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The compound described by ThF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one F(1), one F(4), one F(5), one F(6), one F(7), two equivalent F(2), and two equivalent F(3) atoms. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth F site, F(3) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Th(2) atoms. In the fifth F site, F(4) is bonded in a linear geometry to two equivalent Th(2) atoms. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the seventh F site, F(6) is bonded in a bent 120 degrees geometry to one Th(1) and one Th(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.247
_cell_length_b   8.247
_cell_length_c   9.144
_cell_angle_alpha   56.844
_cell_angle_beta   56.844
_cell_angle_gamma   71.644
_symmetry_Int_Tables_number   1
_cell_volume   435.713
_cell_formula_units_Z   6
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  0.197  0.803  0.250  1.0
  Th  Th1  1  0.803  0.197  0.750  1.0
  Th  Th2  1  0.410  0.239  0.264  1.0
  Th  Th3  1  0.761  0.590  0.236  1.0
  Th  Th4  1  0.590  0.761  0.736  1.0
  Th  Th5  1  0.239  0.410  0.764  1.0
  F  F6  1  0.641  0.359  0.250  1.0
  F  F7  1  0.359  0.641  0.750  1.0
  F  F8  1  0.265  0.453  0.429  1.0
  F  F9  1  0.547  0.735  0.071  1.0
  F  F10  1  0.735  0.547  0.571  1.0
  F  F11  1  0.453  0.265  0.929  1.0
  F  F12  1  0.328  0.555  0.086  1.0
  F  F13  1  0.445  0.672  0.414  1.0
  F  F14  1  0.672  0.445  0.914  1.0
  F  F15  1  0.555  0.328  0.586  1.0
  F  F16  1  0.000  0.500  0.000  1.0
  F  F17  1  0.500  0.000  0.500  1.0
  F  F18  1  0.007  0.261  0.809  1.0
  F  F19  1  0.739  0.993  0.691  1.0
  F  F20  1  0.993  0.739  0.191  1.0
  F  F21  1  0.261  0.007  0.309  1.0
  F  F22  1  0.347  0.934  0.888  1.0
  F  F23  1  0.066  0.653  0.612  1.0
  F  F24  1  0.653  0.066  0.112  1.0
  F  F25  1  0.934  0.347  0.388  1.0
  F  F26  1  0.126  0.129  0.067  1.0
  F  F27  1  0.871  0.874  0.433  1.0
  F  F28  1  0.874  0.871  0.933  1.0
  F  F29  1  0.129  0.126  0.567  1.0
[/CIF]
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