The material described by Er3S3OF crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra are not tilted. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(1), and two equivalent F(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Er(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Er(1) and four equivalent Er(2) atoms. O(1) is bonded to four equivalent Er(2) atoms to form OEr4 tetrahedra that share corners with four equivalent O(1)Er4 tetrahedra and edges with four equivalent F(1)Er4 tetrahedra. F(1) is bonded to four equivalent Er(2) atoms to form FEr4 tetrahedra that share corners with four equivalent F(1)Er4 tetrahedra and edges with four equivalent O(1)Er4 tetrahedra. is represented by the CIF file [CIF]
data_Er3S3OF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.824
_cell_length_b   10.824
_cell_length_c   10.824
_cell_angle_alpha   159.975
_cell_angle_beta   159.975
_cell_angle_gamma   28.467
_symmetry_Int_Tables_number   1
_cell_volume   148.607
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.686  0.686  0.000  1.0
  Er  Er2  1  0.314  0.314  0.000  1.0
  S  S3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.871  0.871  0.000  1.0
  S  S5  1  0.129  0.129  0.000  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  F  F7  1  0.750  0.250  0.500  1.0
[/CIF]
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The material described by Er3S3OF crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra are not tilted. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(1), and two equivalent F(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Er(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Er(1) and four equivalent Er(2) atoms. O(1) is bonded to four equivalent Er(2) atoms to form OEr4 tetrahedra that share corners with four equivalent O(1)Er4 tetrahedra and edges with four equivalent F(1)Er4 tetrahedra. F(1) is bonded to four equivalent Er(2) atoms to form FEr4 tetrahedra that share corners with four equivalent F(1)Er4 tetrahedra and edges with four equivalent O(1)Er4 tetrahedra. is represented by the CIF file [CIF]
data_Er3S3OF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.824
_cell_length_b   10.824
_cell_length_c   10.824
_cell_angle_alpha   159.975
_cell_angle_beta   159.975
_cell_angle_gamma   28.467
_symmetry_Int_Tables_number   1
_cell_volume   148.607
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.686  0.686  0.000  1.0
  Er  Er2  1  0.314  0.314  0.000  1.0
  S  S3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.871  0.871  0.000  1.0
  S  S5  1  0.129  0.129  0.000  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  F  F7  1  0.750  0.250  0.500  1.0
[/CIF]
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