The crystal structure described by PuF4 crystallizes in the monoclinic Cc space group. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 8-coordinate geometry to one F(11), one F(3), one F(5), one F(6), one F(8), one F(9), and two equivalent F(2) atoms. In the second Pu site, Pu(2) is bonded in a 8-coordinate geometry to one F(10), one F(12), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. In the third Pu site, Pu(3) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(12), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. There are twelve inequivalent F sites. In the first F site, F(11) is bonded in a bent 150 degrees geometry to one Pu(1) and one Pu(3) atom. In the second F site, F(12) is bonded in a bent 150 degrees geometry to one Pu(2) and one Pu(3) atom. In the third F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Pu(2) atoms. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Pu(1) atoms. In the fifth F site, F(3) is bonded in a bent 150 degrees geometry to one Pu(1) and one Pu(3) atom. In the sixth F site, F(4) is bonded in a bent 150 degrees geometry to one Pu(2) and one Pu(3) atom. In the seventh F site, F(5) is bonded in a linear geometry to one Pu(1) and one Pu(2) atom. In the eighth F site, F(6) is bonded in a linear geometry to one Pu(1) and one Pu(2) atom. In the ninth F site, F(7) is bonded in a linear geometry to one Pu(2) and one Pu(3) atom. In the tenth F site, F(8) is bonded in a linear geometry to one Pu(1) and one Pu(3) atom. In the eleventh F site, F(9) is bonded in a linear geometry to one Pu(1) and one Pu(3) atom. In the twelfth F site, F(10) is bonded in a linear geometry to one Pu(2) and one Pu(3) atom. is represented by the CIF file [CIF]
data_PuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.274
_cell_length_b   8.276
_cell_length_c   8.255
_cell_angle_alpha   63.012
_cell_angle_beta   63.015
_cell_angle_gamma   80.745
_symmetry_Int_Tables_number   1
_cell_volume   448.141
_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
  Pu  Pu0  1  0.633  0.778  0.670  1.0
  Pu  Pu1  1  0.367  0.224  0.331  1.0
  Pu  Pu2  1  0.224  0.367  0.831  1.0
  Pu  Pu3  1  0.778  0.633  0.170  1.0
  Pu  Pu4  1  0.788  0.213  0.751  1.0
  Pu  Pu5  1  0.213  0.787  0.251  1.0
  F  F6  1  0.311  0.251  0.610  1.0
  F  F7  1  0.688  0.749  0.390  1.0
  F  F8  1  0.750  0.689  0.890  1.0
  F  F9  1  0.251  0.311  0.110  1.0
  F  F10  1  0.822  0.937  0.961  1.0
  F  F11  1  0.179  0.062  0.038  1.0
  F  F12  1  0.062  0.178  0.538  1.0
  F  F13  1  0.937  0.823  0.461  1.0
  F  F14  1  0.402  0.598  0.751  1.0
  F  F15  1  0.598  0.402  0.250  1.0
  F  F16  1  0.499  0.998  0.500  1.0
  F  F17  1  0.999  0.499  1.000  1.0
  F  F18  1  0.502  0.259  0.780  1.0
  F  F19  1  0.498  0.739  0.219  1.0
  F  F20  1  0.739  0.498  0.719  1.0
  F  F21  1  0.259  0.502  0.280  1.0
  F  F22  1  0.406  0.812  0.931  1.0
  F  F23  1  0.593  0.188  0.069  1.0
  F  F24  1  0.188  0.593  0.569  1.0
  F  F25  1  0.812  0.406  0.431  1.0
  F  F26  1  0.727  0.034  0.643  1.0
  F  F27  1  0.273  0.968  0.356  1.0
  F  F28  1  0.968  0.272  0.857  1.0
  F  F29  1  0.033  0.727  0.143  1.0
[/CIF]
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The crystal structure described by PuF4 crystallizes in the monoclinic Cc space group. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 8-coordinate geometry to one F(11), one F(3), one F(5), one F(6), one F(8), one F(9), and two equivalent F(2) atoms. In the second Pu site, Pu(2) is bonded in a 8-coordinate geometry to one F(10), one F(12), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. In the third Pu site, Pu(3) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(12), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. There are twelve inequivalent F sites. In the first F site, F(11) is bonded in a bent 150 degrees geometry to one Pu(1) and one Pu(3) atom. In the second F site, F(12) is bonded in a bent 150 degrees geometry to one Pu(2) and one Pu(3) atom. In the third F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Pu(2) atoms. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Pu(1) atoms. In the fifth F site, F(3) is bonded in a bent 150 degrees geometry to one Pu(1) and one Pu(3) atom. In the sixth F site, F(4) is bonded in a bent 150 degrees geometry to one Pu(2) and one Pu(3) atom. In the seventh F site, F(5) is bonded in a linear geometry to one Pu(1) and one Pu(2) atom. In the eighth F site, F(6) is bonded in a linear geometry to one Pu(1) and one Pu(2) atom. In the ninth F site, F(7) is bonded in a linear geometry to one Pu(2) and one Pu(3) atom. In the tenth F site, F(8) is bonded in a linear geometry to one Pu(1) and one Pu(3) atom. In the eleventh F site, F(9) is bonded in a linear geometry to one Pu(1) and one Pu(3) atom. In the twelfth F site, F(10) is bonded in a linear geometry to one Pu(2) and one Pu(3) atom. is represented by the CIF file [CIF]
data_PuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.274
_cell_length_b   8.276
_cell_length_c   8.255
_cell_angle_alpha   63.012
_cell_angle_beta   63.015
_cell_angle_gamma   80.745
_symmetry_Int_Tables_number   1
_cell_volume   448.141
_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
  Pu  Pu0  1  0.633  0.778  0.670  1.0
  Pu  Pu1  1  0.367  0.224  0.331  1.0
  Pu  Pu2  1  0.224  0.367  0.831  1.0
  Pu  Pu3  1  0.778  0.633  0.170  1.0
  Pu  Pu4  1  0.788  0.213  0.751  1.0
  Pu  Pu5  1  0.213  0.787  0.251  1.0
  F  F6  1  0.311  0.251  0.610  1.0
  F  F7  1  0.688  0.749  0.390  1.0
  F  F8  1  0.750  0.689  0.890  1.0
  F  F9  1  0.251  0.311  0.110  1.0
  F  F10  1  0.822  0.937  0.961  1.0
  F  F11  1  0.179  0.062  0.038  1.0
  F  F12  1  0.062  0.178  0.538  1.0
  F  F13  1  0.937  0.823  0.461  1.0
  F  F14  1  0.402  0.598  0.751  1.0
  F  F15  1  0.598  0.402  0.250  1.0
  F  F16  1  0.499  0.998  0.500  1.0
  F  F17  1  0.999  0.499  1.000  1.0
  F  F18  1  0.502  0.259  0.780  1.0
  F  F19  1  0.498  0.739  0.219  1.0
  F  F20  1  0.739  0.498  0.719  1.0
  F  F21  1  0.259  0.502  0.280  1.0
  F  F22  1  0.406  0.812  0.931  1.0
  F  F23  1  0.593  0.188  0.069  1.0
  F  F24  1  0.188  0.593  0.569  1.0
  F  F25  1  0.812  0.406  0.431  1.0
  F  F26  1  0.727  0.034  0.643  1.0
  F  F27  1  0.273  0.968  0.356  1.0
  F  F28  1  0.968  0.272  0.857  1.0
  F  F29  1  0.033  0.727  0.143  1.0
[/CIF]
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