The compound described by Er3S2OF3 crystallizes in the monoclinic Cc space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Er site, Er(2) is bonded in a 2-coordinate geometry to two equivalent S(2), three equivalent S(1), one O(1), one F(2), and one F(3) atom. In the third Er site, Er(3) is bonded in a 2-coordinate geometry to two equivalent S(1), three equivalent S(2), one O(1), one F(1), and one F(3) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(3) and three equivalent Er(2) atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Er(2) and three equivalent Er(3) atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. O(1) is bonded in a 4-coordinate geometry to one Er(2), one Er(3), and two equivalent Er(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Er(3) and two equivalent Er(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Er(2) and two equivalent Er(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Er(2), one Er(3), and two equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er3S2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.853
_cell_length_b   9.853
_cell_length_c   5.370
_cell_angle_alpha   89.763
_cell_angle_beta   89.763
_cell_angle_gamma   148.356
_symmetry_Int_Tables_number   1
_cell_volume   273.490
_cell_formula_units_Z   2
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
  Er  Er0  1  0.747  0.246  0.746  1.0
  Er  Er1  1  0.246  0.747  0.246  1.0
  Er  Er2  1  0.115  0.919  0.768  1.0
  Er  Er3  1  0.575  0.388  0.232  1.0
  Er  Er4  1  0.919  0.115  0.268  1.0
  Er  Er5  1  0.388  0.575  0.732  1.0
  S  S6  1  0.940  0.050  0.759  1.0
  S  S7  1  0.450  0.559  0.241  1.0
  S  S8  1  0.050  0.940  0.259  1.0
  S  S9  1  0.559  0.450  0.741  1.0
  O  O10  1  0.383  0.013  0.946  1.0
  O  O11  1  0.013  0.383  0.446  1.0
  F  F12  1  0.497  0.123  0.442  1.0
  F  F13  1  0.123  0.497  0.942  1.0
  F  F14  1  0.622  0.988  0.057  1.0
  F  F15  1  0.506  0.878  0.558  1.0
  F  F16  1  0.988  0.622  0.557  1.0
  F  F17  1  0.878  0.506  0.058  1.0
[/CIF]
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The compound described by Er3S2OF3 crystallizes in the monoclinic Cc space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Er site, Er(2) is bonded in a 2-coordinate geometry to two equivalent S(2), three equivalent S(1), one O(1), one F(2), and one F(3) atom. In the third Er site, Er(3) is bonded in a 2-coordinate geometry to two equivalent S(1), three equivalent S(2), one O(1), one F(1), and one F(3) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(3) and three equivalent Er(2) atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Er(2) and three equivalent Er(3) atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. O(1) is bonded in a 4-coordinate geometry to one Er(2), one Er(3), and two equivalent Er(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Er(3) and two equivalent Er(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Er(2) and two equivalent Er(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Er(2), one Er(3), and two equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er3S2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.853
_cell_length_b   9.853
_cell_length_c   5.370
_cell_angle_alpha   89.763
_cell_angle_beta   89.763
_cell_angle_gamma   148.356
_symmetry_Int_Tables_number   1
_cell_volume   273.490
_cell_formula_units_Z   2
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
  Er  Er0  1  0.747  0.246  0.746  1.0
  Er  Er1  1  0.246  0.747  0.246  1.0
  Er  Er2  1  0.115  0.919  0.768  1.0
  Er  Er3  1  0.575  0.388  0.232  1.0
  Er  Er4  1  0.919  0.115  0.268  1.0
  Er  Er5  1  0.388  0.575  0.732  1.0
  S  S6  1  0.940  0.050  0.759  1.0
  S  S7  1  0.450  0.559  0.241  1.0
  S  S8  1  0.050  0.940  0.259  1.0
  S  S9  1  0.559  0.450  0.741  1.0
  O  O10  1  0.383  0.013  0.946  1.0
  O  O11  1  0.013  0.383  0.446  1.0
  F  F12  1  0.497  0.123  0.442  1.0
  F  F13  1  0.123  0.497  0.942  1.0
  F  F14  1  0.622  0.988  0.057  1.0
  F  F15  1  0.506  0.878  0.558  1.0
  F  F16  1  0.988  0.622  0.557  1.0
  F  F17  1  0.878  0.506  0.058  1.0
[/CIF]
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