The compound described by SFYb crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent S(1) and six equivalent F(1,2) atoms to form YbS2F6 hexagonal bipyramids that share corners with six equivalent Yb(2)S6 octahedra and edges with six equivalent Yb(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the second Yb site, Yb(2) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Yb(1)S2F6 hexagonal bipyramids and edges with six equivalent Yb(2)S6 octahedra. S(1) is bonded to one Yb(1) and three equivalent Yb(2) atoms to form a mixture of distorted corner and edge-sharing SYb4 trigonal pyramids. F(1,2) is bonded in a trigonal planar geometry to three equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_YbSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   4.092
_cell_length_c   17.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   254.350
_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
  Yb  Yb0  1  0.333  0.667  0.250  1.0
  Yb  Yb1  1  0.667  0.333  0.750  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.333  0.667  0.079  1.0
  S  S5  1  0.667  0.333  0.921  1.0
  S  S6  1  0.667  0.333  0.579  1.0
  S  S7  1  0.333  0.667  0.421  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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The compound described by SFYb crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent S(1) and six equivalent F(1,2) atoms to form YbS2F6 hexagonal bipyramids that share corners with six equivalent Yb(2)S6 octahedra and edges with six equivalent Yb(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the second Yb site, Yb(2) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Yb(1)S2F6 hexagonal bipyramids and edges with six equivalent Yb(2)S6 octahedra. S(1) is bonded to one Yb(1) and three equivalent Yb(2) atoms to form a mixture of distorted corner and edge-sharing SYb4 trigonal pyramids. F(1,2) is bonded in a trigonal planar geometry to three equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_YbSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   4.092
_cell_length_c   17.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   254.350
_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
  Yb  Yb0  1  0.333  0.667  0.250  1.0
  Yb  Yb1  1  0.667  0.333  0.750  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.333  0.667  0.079  1.0
  S  S5  1  0.667  0.333  0.921  1.0
  S  S6  1  0.667  0.333  0.579  1.0
  S  S7  1  0.333  0.667  0.421  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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