The material described by AgSO3F crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted AgO5F octahedra that share  a cornercorner with one Ag(2)O6 octahedra, corners with three equivalent S(1)O3F tetrahedra, corners with three equivalent S(2)O3F tetrahedra, and edges with two equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Ag site, Ag(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AgO6 octahedra that share  a cornercorner with one Ag(1)O5F octahedra, corners with three equivalent S(1)O3F tetrahedra, corners with three equivalent S(2)O3F tetrahedra, and edges with two equivalent Ag(1)O5F octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(4), one O(6), and one F(2) atom to form SO3F tetrahedra that share corners with three equivalent Ag(1)O5F octahedra and corners with three equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second S site, S(2) is bonded to one O(1), one O(2), one O(5), and one F(1) atom to form SO3F tetrahedra that share corners with three equivalent Ag(1)O5F octahedra and corners with three equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ag(1), one Ag(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ag(2) and one S(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one S(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Ag(1) and one S(1) atom. is represented by the CIF file [CIF]
data_AgSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   7.826
_cell_length_c   8.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.347
_symmetry_Int_Tables_number   1
_cell_volume   356.631
_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
  Ag  Ag0  1  0.790  0.796  0.516  1.0
  Ag  Ag1  1  0.210  0.204  0.016  1.0
  Ag  Ag2  1  0.211  0.212  0.489  1.0
  Ag  Ag3  1  0.789  0.788  0.989  1.0
  S  S4  1  0.272  0.652  0.734  1.0
  S  S5  1  0.728  0.348  0.234  1.0
  S  S6  1  0.317  0.825  0.251  1.0
  S  S7  1  0.683  0.175  0.751  1.0
  O  O8  1  0.211  0.885  0.399  1.0
  O  O9  1  0.789  0.115  0.899  1.0
  O  O10  1  0.786  0.114  0.602  1.0
  O  O11  1  0.214  0.886  0.102  1.0
  O  O12  1  0.507  0.752  0.753  1.0
  O  O13  1  0.493  0.248  0.253  1.0
  O  O14  1  0.059  0.752  0.753  1.0
  O  O15  1  0.941  0.248  0.253  1.0
  O  O16  1  0.585  0.828  0.252  1.0
  O  O17  1  0.415  0.172  0.752  1.0
  O  O18  1  0.260  0.529  0.605  1.0
  O  O19  1  0.740  0.471  0.105  1.0
  F  F20  1  0.234  0.623  0.250  1.0
  F  F21  1  0.766  0.377  0.750  1.0
  F  F22  1  0.740  0.465  0.397  1.0
  F  F23  1  0.260  0.535  0.897  1.0
[/CIF]
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The material described by AgSO3F crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted AgO5F octahedra that share  a cornercorner with one Ag(2)O6 octahedra, corners with three equivalent S(1)O3F tetrahedra, corners with three equivalent S(2)O3F tetrahedra, and edges with two equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Ag site, Ag(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AgO6 octahedra that share  a cornercorner with one Ag(1)O5F octahedra, corners with three equivalent S(1)O3F tetrahedra, corners with three equivalent S(2)O3F tetrahedra, and edges with two equivalent Ag(1)O5F octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(4), one O(6), and one F(2) atom to form SO3F tetrahedra that share corners with three equivalent Ag(1)O5F octahedra and corners with three equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second S site, S(2) is bonded to one O(1), one O(2), one O(5), and one F(1) atom to form SO3F tetrahedra that share corners with three equivalent Ag(1)O5F octahedra and corners with three equivalent Ag(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ag(1), one Ag(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ag(2) and one S(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one S(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Ag(1) and one S(1) atom. is represented by the CIF file [CIF]
data_AgSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   7.826
_cell_length_c   8.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.347
_symmetry_Int_Tables_number   1
_cell_volume   356.631
_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
  Ag  Ag0  1  0.790  0.796  0.516  1.0
  Ag  Ag1  1  0.210  0.204  0.016  1.0
  Ag  Ag2  1  0.211  0.212  0.489  1.0
  Ag  Ag3  1  0.789  0.788  0.989  1.0
  S  S4  1  0.272  0.652  0.734  1.0
  S  S5  1  0.728  0.348  0.234  1.0
  S  S6  1  0.317  0.825  0.251  1.0
  S  S7  1  0.683  0.175  0.751  1.0
  O  O8  1  0.211  0.885  0.399  1.0
  O  O9  1  0.789  0.115  0.899  1.0
  O  O10  1  0.786  0.114  0.602  1.0
  O  O11  1  0.214  0.886  0.102  1.0
  O  O12  1  0.507  0.752  0.753  1.0
  O  O13  1  0.493  0.248  0.253  1.0
  O  O14  1  0.059  0.752  0.753  1.0
  O  O15  1  0.941  0.248  0.253  1.0
  O  O16  1  0.585  0.828  0.252  1.0
  O  O17  1  0.415  0.172  0.752  1.0
  O  O18  1  0.260  0.529  0.605  1.0
  O  O19  1  0.740  0.471  0.105  1.0
  F  F20  1  0.234  0.623  0.250  1.0
  F  F21  1  0.766  0.377  0.750  1.0
  F  F22  1  0.740  0.465  0.397  1.0
  F  F23  1  0.260  0.535  0.897  1.0
[/CIF]
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