The material described by Ag9(SI)4 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent I(1) atoms. In the second Ag site, Ag(2) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ag site, Ag(3) is bonded to three equivalent I(2) and three equivalent I(3) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth Ag site, Ag(4) is bonded to three equivalent I(3) and three equivalent I(4) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth Ag site, Ag(5) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent I(4) atoms. In the sixth Ag site, Ag(6) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(3) atoms. In the seventh Ag site, Ag(7) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(3) atoms. In the eighth Ag site, Ag(8) is bonded in a distorted bent 120 degrees geometry to one S(3) and two equivalent S(4) atoms. In the ninth Ag site, Ag(9) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form distorted edge-sharing AgS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(5) and three equivalent Ag(6) atoms to form distorted SAg6 octahedra that share corners with three equivalent I(4)Ag6 octahedra, edges with three equivalent I(4)Ag6 octahedra, and edges with six equivalent S(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the second S site, S(2) is bonded to three equivalent Ag(1) and three equivalent Ag(9) atoms to form distorted SAg6 octahedra that share corners with three equivalent I(1)Ag6 octahedra, edges with three equivalent I(1)Ag6 octahedra, and edges with six equivalent S(2)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ag(8), two equivalent Ag(7), and three equivalent Ag(6) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ag(7), two equivalent Ag(8), and three equivalent Ag(9) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Ag(1) and three equivalent Ag(2) atoms to form IAg6 octahedra that share corners with three equivalent S(2)Ag6 octahedra, corners with three equivalent I(2)Ag6 octahedra, edges with three equivalent S(2)Ag6 octahedra, edges with three equivalent I(2)Ag6 octahedra, and edges with six equivalent I(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second I site, I(2) is bonded to three equivalent Ag(2) and three equivalent Ag(3) atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third I site, I(3) is bonded to three equivalent Ag(3) and three equivalent Ag(4) atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth I site, I(4) is bonded to three equivalent Ag(4) and three equivalent Ag(5) atoms to form IAg6 octahedra that share corners with three equivalent S(1)Ag6 octahedra, corners with three equivalent I(3)Ag6 octahedra, edges with three equivalent S(1)Ag6 octahedra, edges with three equivalent I(3)Ag6 octahedra, and edges with six equivalent I(4)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. is represented by the CIF card [CIF]
data_Ag9(SI)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.129
_cell_length_c   27.125
_cell_angle_alpha   89.046
_cell_angle_beta   89.046
_cell_angle_gamma   62.671
_symmetry_Int_Tables_number   1
_cell_volume   410.676
_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
  Ag  Ag0  1  0.289  0.289  0.027  1.0
  Ag  Ag1  1  0.917  0.917  0.172  1.0
  Ag  Ag2  1  0.562  0.562  0.311  1.0
  Ag  Ag3  1  0.208  0.208  0.449  1.0
  Ag  Ag4  1  0.841  0.841  0.593  1.0
  Ag  Ag5  1  0.483  0.483  0.682  1.0
  Ag  Ag6  1  0.297  0.297  0.783  1.0
  Ag  Ag7  1  0.908  0.908  0.840  1.0
  Ag  Ag8  1  0.647  0.647  0.938  1.0
  S  S9  1  0.182  0.182  0.633  1.0
  S  S10  1  0.949  0.949  0.988  1.0
  S  S11  1  0.761  0.761  0.738  1.0
  S  S12  1  0.365  0.365  0.882  1.0
  I  I13  1  0.583  0.583  0.109  1.0
  I  I14  1  0.234  0.234  0.244  1.0
  I  I15  1  0.888  0.888  0.379  1.0
  I  I16  1  0.541  0.541  0.513  1.0
[/CIF]
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The material described by Ag9(SI)4 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent I(1) atoms. In the second Ag site, Ag(2) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ag site, Ag(3) is bonded to three equivalent I(2) and three equivalent I(3) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth Ag site, Ag(4) is bonded to three equivalent I(3) and three equivalent I(4) atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth Ag site, Ag(5) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent I(4) atoms. In the sixth Ag site, Ag(6) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(3) atoms. In the seventh Ag site, Ag(7) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(3) atoms. In the eighth Ag site, Ag(8) is bonded in a distorted bent 120 degrees geometry to one S(3) and two equivalent S(4) atoms. In the ninth Ag site, Ag(9) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form distorted edge-sharing AgS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(5) and three equivalent Ag(6) atoms to form distorted SAg6 octahedra that share corners with three equivalent I(4)Ag6 octahedra, edges with three equivalent I(4)Ag6 octahedra, and edges with six equivalent S(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the second S site, S(2) is bonded to three equivalent Ag(1) and three equivalent Ag(9) atoms to form distorted SAg6 octahedra that share corners with three equivalent I(1)Ag6 octahedra, edges with three equivalent I(1)Ag6 octahedra, and edges with six equivalent S(2)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ag(8), two equivalent Ag(7), and three equivalent Ag(6) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ag(7), two equivalent Ag(8), and three equivalent Ag(9) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Ag(1) and three equivalent Ag(2) atoms to form IAg6 octahedra that share corners with three equivalent S(2)Ag6 octahedra, corners with three equivalent I(2)Ag6 octahedra, edges with three equivalent S(2)Ag6 octahedra, edges with three equivalent I(2)Ag6 octahedra, and edges with six equivalent I(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second I site, I(2) is bonded to three equivalent Ag(2) and three equivalent Ag(3) atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third I site, I(3) is bonded to three equivalent Ag(3) and three equivalent Ag(4) atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth I site, I(4) is bonded to three equivalent Ag(4) and three equivalent Ag(5) atoms to form IAg6 octahedra that share corners with three equivalent S(1)Ag6 octahedra, corners with three equivalent I(3)Ag6 octahedra, edges with three equivalent S(1)Ag6 octahedra, edges with three equivalent I(3)Ag6 octahedra, and edges with six equivalent I(4)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. is represented by the CIF card [CIF]
data_Ag9(SI)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.129
_cell_length_c   27.125
_cell_angle_alpha   89.046
_cell_angle_beta   89.046
_cell_angle_gamma   62.671
_symmetry_Int_Tables_number   1
_cell_volume   410.676
_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
  Ag  Ag0  1  0.289  0.289  0.027  1.0
  Ag  Ag1  1  0.917  0.917  0.172  1.0
  Ag  Ag2  1  0.562  0.562  0.311  1.0
  Ag  Ag3  1  0.208  0.208  0.449  1.0
  Ag  Ag4  1  0.841  0.841  0.593  1.0
  Ag  Ag5  1  0.483  0.483  0.682  1.0
  Ag  Ag6  1  0.297  0.297  0.783  1.0
  Ag  Ag7  1  0.908  0.908  0.840  1.0
  Ag  Ag8  1  0.647  0.647  0.938  1.0
  S  S9  1  0.182  0.182  0.633  1.0
  S  S10  1  0.949  0.949  0.988  1.0
  S  S11  1  0.761  0.761  0.738  1.0
  S  S12  1  0.365  0.365  0.882  1.0
  I  I13  1  0.583  0.583  0.109  1.0
  I  I14  1  0.234  0.234  0.244  1.0
  I  I15  1  0.888  0.888  0.379  1.0
  I  I16  1  0.541  0.541  0.513  1.0
[/CIF]
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