The compound described by YSF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent S(1) and six equivalent F(1,2) atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent Y(2)S6 octahedra and edges with six equivalent Y(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the second Y site, Y(2) is bonded to six equivalent S(1) atoms to form YS6 octahedra that share corners with six equivalent Y(1)S2F6 hexagonal bipyramids and edges with six equivalent Y(2)S6 octahedra. S(1) is bonded to one Y(1) and three equivalent Y(2) atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F(1,2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.032
_cell_length_b   4.032
_cell_length_c   16.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.373
_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
  Y  Y0  1  0.667  0.333  0.750  1.0
  Y  Y1  1  0.333  0.667  0.250  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.333  0.586  1.0
  S  S5  1  0.667  0.333  0.914  1.0
  S  S6  1  0.333  0.667  0.414  1.0
  S  S7  1  0.333  0.667  0.086  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.000  0.000  0.750  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.667  0.333  0.250  1.0
[/CIF]
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The compound described by YSF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent S(1) and six equivalent F(1,2) atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent Y(2)S6 octahedra and edges with six equivalent Y(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the second Y site, Y(2) is bonded to six equivalent S(1) atoms to form YS6 octahedra that share corners with six equivalent Y(1)S2F6 hexagonal bipyramids and edges with six equivalent Y(2)S6 octahedra. S(1) is bonded to one Y(1) and three equivalent Y(2) atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F(1,2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.032
_cell_length_b   4.032
_cell_length_c   16.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.373
_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
  Y  Y0  1  0.667  0.333  0.750  1.0
  Y  Y1  1  0.333  0.667  0.250  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.333  0.586  1.0
  S  S5  1  0.667  0.333  0.914  1.0
  S  S6  1  0.333  0.667  0.414  1.0
  S  S7  1  0.333  0.667  0.086  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.000  0.000  0.750  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.667  0.333  0.250  1.0
[/CIF]
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