The compound described by LuSeO3F crystallizes in the monoclinic P2_1/c space group. Lu(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and two equivalent F(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Lu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Lu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Lu(1) and one Se(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.545
_cell_length_c   7.103
_cell_angle_alpha   81.929
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.542
_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
  Lu  Lu0  1  0.642  0.863  0.326  1.0
  Lu  Lu1  1  0.858  0.863  0.826  1.0
  Lu  Lu2  1  0.142  0.137  0.174  1.0
  Lu  Lu3  1  0.358  0.137  0.674  1.0
  Se  Se4  1  0.621  0.352  0.210  1.0
  Se  Se5  1  0.379  0.648  0.790  1.0
  Se  Se6  1  0.121  0.648  0.290  1.0
  Se  Se7  1  0.879  0.352  0.710  1.0
  O  O8  1  0.187  0.479  0.138  1.0
  O  O9  1  0.029  0.172  0.854  1.0
  O  O10  1  0.529  0.828  0.646  1.0
  O  O11  1  0.313  0.479  0.638  1.0
  O  O12  1  0.191  0.826  0.779  1.0
  O  O13  1  0.971  0.828  0.146  1.0
  O  O14  1  0.309  0.826  0.279  1.0
  O  O15  1  0.809  0.174  0.221  1.0
  O  O16  1  0.813  0.521  0.862  1.0
  O  O17  1  0.691  0.174  0.721  1.0
  O  O18  1  0.471  0.172  0.354  1.0
  O  O19  1  0.687  0.521  0.362  1.0
  F  F20  1  0.621  0.836  0.027  1.0
  F  F21  1  0.121  0.164  0.473  1.0
  F  F22  1  0.879  0.836  0.527  1.0
  F  F23  1  0.379  0.164  0.973  1.0
[/CIF]
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The compound described by LuSeO3F crystallizes in the monoclinic P2_1/c space group. Lu(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and two equivalent F(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Lu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Lu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Lu(1) and one Se(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.545
_cell_length_c   7.103
_cell_angle_alpha   81.929
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.542
_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
  Lu  Lu0  1  0.642  0.863  0.326  1.0
  Lu  Lu1  1  0.858  0.863  0.826  1.0
  Lu  Lu2  1  0.142  0.137  0.174  1.0
  Lu  Lu3  1  0.358  0.137  0.674  1.0
  Se  Se4  1  0.621  0.352  0.210  1.0
  Se  Se5  1  0.379  0.648  0.790  1.0
  Se  Se6  1  0.121  0.648  0.290  1.0
  Se  Se7  1  0.879  0.352  0.710  1.0
  O  O8  1  0.187  0.479  0.138  1.0
  O  O9  1  0.029  0.172  0.854  1.0
  O  O10  1  0.529  0.828  0.646  1.0
  O  O11  1  0.313  0.479  0.638  1.0
  O  O12  1  0.191  0.826  0.779  1.0
  O  O13  1  0.971  0.828  0.146  1.0
  O  O14  1  0.309  0.826  0.279  1.0
  O  O15  1  0.809  0.174  0.221  1.0
  O  O16  1  0.813  0.521  0.862  1.0
  O  O17  1  0.691  0.174  0.721  1.0
  O  O18  1  0.471  0.172  0.354  1.0
  O  O19  1  0.687  0.521  0.362  1.0
  F  F20  1  0.621  0.836  0.027  1.0
  F  F21  1  0.121  0.164  0.473  1.0
  F  F22  1  0.879  0.836  0.527  1.0
  F  F23  1  0.379  0.164  0.973  1.0
[/CIF]
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