The material described by Y(SO4)F crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one S(1) atom. F(1) is bonded in a linear geometry to two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   7.003
_cell_length_c   8.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.064
_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  0.652  0.750  0.446  1.0
  Y  Y1  1  0.152  0.250  0.054  1.0
  Y  Y2  1  0.348  0.250  0.554  1.0
  Y  Y3  1  0.848  0.750  0.946  1.0
  S  S4  1  0.186  0.750  0.593  1.0
  S  S5  1  0.686  0.250  0.907  1.0
  S  S6  1  0.814  0.250  0.407  1.0
  S  S7  1  0.314  0.750  0.093  1.0
  O  O8  1  0.012  0.750  0.480  1.0
  O  O9  1  0.512  0.250  0.020  1.0
  O  O10  1  0.988  0.250  0.520  1.0
  O  O11  1  0.488  0.750  0.980  1.0
  O  O12  1  0.382  0.750  0.258  1.0
  O  O13  1  0.882  0.250  0.242  1.0
  O  O14  1  0.618  0.250  0.742  1.0
  O  O15  1  0.118  0.750  0.758  1.0
  O  O16  1  0.326  0.918  0.561  1.0
  O  O17  1  0.826  0.082  0.939  1.0
  O  O18  1  0.674  0.418  0.439  1.0
  O  O19  1  0.174  0.582  0.061  1.0
  O  O20  1  0.826  0.418  0.939  1.0
  O  O21  1  0.326  0.582  0.561  1.0
  O  O22  1  0.174  0.918  0.061  1.0
  O  O23  1  0.674  0.082  0.439  1.0
  F  F24  1  0.702  0.750  0.706  1.0
  F  F25  1  0.202  0.250  0.794  1.0
  F  F26  1  0.298  0.250  0.294  1.0
  F  F27  1  0.798  0.750  0.206  1.0
[/CIF]
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The material described by Y(SO4)F crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one S(1) atom. F(1) is bonded in a linear geometry to two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   7.003
_cell_length_c   8.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.064
_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  0.652  0.750  0.446  1.0
  Y  Y1  1  0.152  0.250  0.054  1.0
  Y  Y2  1  0.348  0.250  0.554  1.0
  Y  Y3  1  0.848  0.750  0.946  1.0
  S  S4  1  0.186  0.750  0.593  1.0
  S  S5  1  0.686  0.250  0.907  1.0
  S  S6  1  0.814  0.250  0.407  1.0
  S  S7  1  0.314  0.750  0.093  1.0
  O  O8  1  0.012  0.750  0.480  1.0
  O  O9  1  0.512  0.250  0.020  1.0
  O  O10  1  0.988  0.250  0.520  1.0
  O  O11  1  0.488  0.750  0.980  1.0
  O  O12  1  0.382  0.750  0.258  1.0
  O  O13  1  0.882  0.250  0.242  1.0
  O  O14  1  0.618  0.250  0.742  1.0
  O  O15  1  0.118  0.750  0.758  1.0
  O  O16  1  0.326  0.918  0.561  1.0
  O  O17  1  0.826  0.082  0.939  1.0
  O  O18  1  0.674  0.418  0.439  1.0
  O  O19  1  0.174  0.582  0.061  1.0
  O  O20  1  0.826  0.418  0.939  1.0
  O  O21  1  0.326  0.582  0.561  1.0
  O  O22  1  0.174  0.918  0.061  1.0
  O  O23  1  0.674  0.082  0.439  1.0
  F  F24  1  0.702  0.750  0.706  1.0
  F  F25  1  0.202  0.250  0.794  1.0
  F  F26  1  0.298  0.250  0.294  1.0
  F  F27  1  0.798  0.750  0.206  1.0
[/CIF]
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