The material structure described by CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent F(2), and two equivalent F(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and two equivalent F(1) atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cs(1) and one U(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent U(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1) and one U(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1) and one U(1) atom. is represented by the CIF card [CIF]
data_CsU(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.695
_cell_length_b   6.178
_cell_length_c   9.469
_cell_angle_alpha   85.341
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.811
_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  0.213  0.415  0.488  1.0
  Cs  Cs1  1  0.713  0.585  0.012  1.0
  Cs  Cs2  1  0.787  0.585  0.512  1.0
  Cs  Cs3  1  0.287  0.415  0.988  1.0
  U  U4  1  0.039  0.893  0.195  1.0
  U  U5  1  0.539  0.107  0.305  1.0
  U  U6  1  0.961  0.107  0.805  1.0
  U  U7  1  0.461  0.893  0.695  1.0
  O  O8  1  0.126  0.134  0.217  1.0
  O  O9  1  0.626  0.866  0.283  1.0
  O  O10  1  0.874  0.866  0.783  1.0
  O  O11  1  0.374  0.134  0.717  1.0
  O  O12  1  0.942  0.664  0.177  1.0
  O  O13  1  0.442  0.336  0.323  1.0
  O  O14  1  0.058  0.336  0.823  1.0
  O  O15  1  0.558  0.664  0.677  1.0
  O  O16  1  0.888  0.035  0.335  1.0
  O  O17  1  0.388  0.965  0.165  1.0
  O  O18  1  0.112  0.965  0.665  1.0
  O  O19  1  0.612  0.035  0.835  1.0
  F  F20  1  0.091  0.906  0.955  1.0
  F  F21  1  0.591  0.094  0.545  1.0
  F  F22  1  0.909  0.094  0.045  1.0
  F  F23  1  0.409  0.906  0.455  1.0
  F  F24  1  0.187  0.682  0.209  1.0
  F  F25  1  0.687  0.318  0.291  1.0
  F  F26  1  0.813  0.318  0.791  1.0
  F  F27  1  0.313  0.682  0.709  1.0
  F  F28  1  0.032  0.797  0.428  1.0
  F  F29  1  0.532  0.203  0.072  1.0
  F  F30  1  0.968  0.203  0.572  1.0
  F  F31  1  0.468  0.797  0.928  1.0
[/CIF]
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The material structure described by CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent F(2), and two equivalent F(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and two equivalent F(1) atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cs(1) and one U(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent U(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1) and one U(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1) and one U(1) atom. is represented by the CIF card [CIF]
data_CsU(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.695
_cell_length_b   6.178
_cell_length_c   9.469
_cell_angle_alpha   85.341
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.811
_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  0.213  0.415  0.488  1.0
  Cs  Cs1  1  0.713  0.585  0.012  1.0
  Cs  Cs2  1  0.787  0.585  0.512  1.0
  Cs  Cs3  1  0.287  0.415  0.988  1.0
  U  U4  1  0.039  0.893  0.195  1.0
  U  U5  1  0.539  0.107  0.305  1.0
  U  U6  1  0.961  0.107  0.805  1.0
  U  U7  1  0.461  0.893  0.695  1.0
  O  O8  1  0.126  0.134  0.217  1.0
  O  O9  1  0.626  0.866  0.283  1.0
  O  O10  1  0.874  0.866  0.783  1.0
  O  O11  1  0.374  0.134  0.717  1.0
  O  O12  1  0.942  0.664  0.177  1.0
  O  O13  1  0.442  0.336  0.323  1.0
  O  O14  1  0.058  0.336  0.823  1.0
  O  O15  1  0.558  0.664  0.677  1.0
  O  O16  1  0.888  0.035  0.335  1.0
  O  O17  1  0.388  0.965  0.165  1.0
  O  O18  1  0.112  0.965  0.665  1.0
  O  O19  1  0.612  0.035  0.835  1.0
  F  F20  1  0.091  0.906  0.955  1.0
  F  F21  1  0.591  0.094  0.545  1.0
  F  F22  1  0.909  0.094  0.045  1.0
  F  F23  1  0.409  0.906  0.455  1.0
  F  F24  1  0.187  0.682  0.209  1.0
  F  F25  1  0.687  0.318  0.291  1.0
  F  F26  1  0.813  0.318  0.791  1.0
  F  F27  1  0.313  0.682  0.709  1.0
  F  F28  1  0.032  0.797  0.428  1.0
  F  F29  1  0.532  0.203  0.072  1.0
  F  F30  1  0.968  0.203  0.572  1.0
  F  F31  1  0.468  0.797  0.928  1.0
[/CIF]
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