The compound described by UF3 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(6), two equivalent F(4), two equivalent F(5), and three equivalent F(1) atoms. In the second U site, U(2) is bonded in a 10-coordinate geometry to one F(3), one F(6), two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one U(2) and three equivalent U(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent U(1) and two equivalent U(2) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one U(2) and two equivalent U(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one U(2) and two equivalent U(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one U(2) and two equivalent U(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one U(2) and two equivalent U(1) atoms. is represented by the CIF file [CIF]
data_UF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.129
_cell_length_b   7.123
_cell_length_c   7.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.973
_symmetry_Int_Tables_number   1
_cell_volume   322.821
_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
  U  U0  1  0.328  0.999  0.748  1.0
  U  U1  1  0.328  0.328  0.248  1.0
  U  U2  1  0.000  0.675  0.252  1.0
  U  U3  1  0.000  0.325  0.752  1.0
  U  U4  1  0.672  0.672  0.748  1.0
  U  U5  1  0.672  0.001  0.248  1.0
  F  F6  1  0.630  0.006  0.916  1.0
  F  F7  1  0.630  0.625  0.416  1.0
  F  F8  1  0.000  0.375  0.419  1.0
  F  F9  1  0.000  0.625  0.919  1.0
  F  F10  1  0.370  0.375  0.916  1.0
  F  F11  1  0.370  0.994  0.416  1.0
  F  F12  1  0.000  0.000  0.326  1.0
  F  F13  1  0.000  1.000  0.826  1.0
  F  F14  1  0.335  0.668  0.198  1.0
  F  F15  1  0.665  0.332  0.698  1.0
  F  F16  1  0.335  0.668  0.698  1.0
  F  F17  1  0.665  0.332  0.198  1.0
  F  F18  1  0.281  0.002  0.081  1.0
  F  F19  1  0.281  0.280  0.581  1.0
  F  F20  1  0.000  0.718  0.583  1.0
  F  F21  1  0.000  0.282  0.083  1.0
  F  F22  1  0.719  0.720  0.081  1.0
  F  F23  1  0.719  0.998  0.581  1.0
[/CIF]
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The compound described by UF3 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(6), two equivalent F(4), two equivalent F(5), and three equivalent F(1) atoms. In the second U site, U(2) is bonded in a 10-coordinate geometry to one F(3), one F(6), two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one U(2) and three equivalent U(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent U(1) and two equivalent U(2) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one U(2) and two equivalent U(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one U(2) and two equivalent U(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one U(2) and two equivalent U(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one U(2) and two equivalent U(1) atoms. is represented by the CIF file [CIF]
data_UF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.129
_cell_length_b   7.123
_cell_length_c   7.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.973
_symmetry_Int_Tables_number   1
_cell_volume   322.821
_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
  U  U0  1  0.328  0.999  0.748  1.0
  U  U1  1  0.328  0.328  0.248  1.0
  U  U2  1  0.000  0.675  0.252  1.0
  U  U3  1  0.000  0.325  0.752  1.0
  U  U4  1  0.672  0.672  0.748  1.0
  U  U5  1  0.672  0.001  0.248  1.0
  F  F6  1  0.630  0.006  0.916  1.0
  F  F7  1  0.630  0.625  0.416  1.0
  F  F8  1  0.000  0.375  0.419  1.0
  F  F9  1  0.000  0.625  0.919  1.0
  F  F10  1  0.370  0.375  0.916  1.0
  F  F11  1  0.370  0.994  0.416  1.0
  F  F12  1  0.000  0.000  0.326  1.0
  F  F13  1  0.000  1.000  0.826  1.0
  F  F14  1  0.335  0.668  0.198  1.0
  F  F15  1  0.665  0.332  0.698  1.0
  F  F16  1  0.335  0.668  0.698  1.0
  F  F17  1  0.665  0.332  0.198  1.0
  F  F18  1  0.281  0.002  0.081  1.0
  F  F19  1  0.281  0.280  0.581  1.0
  F  F20  1  0.000  0.718  0.583  1.0
  F  F21  1  0.000  0.282  0.083  1.0
  F  F22  1  0.719  0.720  0.081  1.0
  F  F23  1  0.719  0.998  0.581  1.0
[/CIF]
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