The material described by K3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one S(3) and two equivalent S(2) atoms. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ag(3), two equivalent Ag(1), and one Sb(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ag(1), two equivalent Ag(2), and one Sb(1) atom. In the third S site, S(3) is bonded to two equivalent K(2), one Ag(1), one Ag(2), and one Sb(1) atom to form distorted edge-sharing SK2Ag2Sb trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ag9(SbS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.772
_cell_length_b   9.772
_cell_length_c   9.772
_cell_angle_alpha   111.336
_cell_angle_beta   111.336
_cell_angle_gamma   105.803
_symmetry_Int_Tables_number   1
_cell_volume   716.158
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.667  0.667  0.000  1.0
  K  K2  1  0.333  0.333  0.000  1.0
  Ag  Ag3  1  0.339  0.487  0.498  1.0
  Ag  Ag4  1  0.989  0.840  0.502  1.0
  Ag  Ag5  1  0.509  0.007  0.174  1.0
  Ag  Ag6  1  0.833  0.335  0.826  1.0
  Ag  Ag7  1  0.665  0.491  0.499  1.0
  Ag  Ag8  1  0.993  0.167  0.501  1.0
  Ag  Ag9  1  0.513  0.011  0.852  1.0
  Ag  Ag10  1  0.160  0.661  0.148  1.0
  Ag  Ag11  1  0.250  0.750  0.500  1.0
  Sb  Sb12  1  0.624  0.884  0.491  1.0
  Sb  Sb13  1  0.393  0.133  0.509  1.0
  Sb  Sb14  1  0.867  0.376  0.261  1.0
  Sb  Sb15  1  0.116  0.607  0.739  1.0
  S  S16  1  0.573  0.792  0.682  1.0
  S  S17  1  0.110  0.891  0.318  1.0
  S  S18  1  0.792  0.089  0.202  1.0
  S  S19  1  0.888  0.590  0.798  1.0
  S  S20  1  0.410  0.208  0.298  1.0
  S  S21  1  0.911  0.112  0.702  1.0
  S  S22  1  0.208  0.890  0.781  1.0
  S  S23  1  0.109  0.427  0.219  1.0
  S  S24  1  0.340  0.688  0.020  1.0
  S  S25  1  0.668  0.320  0.980  1.0
  S  S26  1  0.680  0.660  0.348  1.0
  S  S27  1  0.312  0.332  0.652  1.0
[/CIF]
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The material described by K3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one S(3) and two equivalent S(2) atoms. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ag(3), two equivalent Ag(1), and one Sb(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ag(1), two equivalent Ag(2), and one Sb(1) atom. In the third S site, S(3) is bonded to two equivalent K(2), one Ag(1), one Ag(2), and one Sb(1) atom to form distorted edge-sharing SK2Ag2Sb trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ag9(SbS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.772
_cell_length_b   9.772
_cell_length_c   9.772
_cell_angle_alpha   111.336
_cell_angle_beta   111.336
_cell_angle_gamma   105.803
_symmetry_Int_Tables_number   1
_cell_volume   716.158
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.667  0.667  0.000  1.0
  K  K2  1  0.333  0.333  0.000  1.0
  Ag  Ag3  1  0.339  0.487  0.498  1.0
  Ag  Ag4  1  0.989  0.840  0.502  1.0
  Ag  Ag5  1  0.509  0.007  0.174  1.0
  Ag  Ag6  1  0.833  0.335  0.826  1.0
  Ag  Ag7  1  0.665  0.491  0.499  1.0
  Ag  Ag8  1  0.993  0.167  0.501  1.0
  Ag  Ag9  1  0.513  0.011  0.852  1.0
  Ag  Ag10  1  0.160  0.661  0.148  1.0
  Ag  Ag11  1  0.250  0.750  0.500  1.0
  Sb  Sb12  1  0.624  0.884  0.491  1.0
  Sb  Sb13  1  0.393  0.133  0.509  1.0
  Sb  Sb14  1  0.867  0.376  0.261  1.0
  Sb  Sb15  1  0.116  0.607  0.739  1.0
  S  S16  1  0.573  0.792  0.682  1.0
  S  S17  1  0.110  0.891  0.318  1.0
  S  S18  1  0.792  0.089  0.202  1.0
  S  S19  1  0.888  0.590  0.798  1.0
  S  S20  1  0.410  0.208  0.298  1.0
  S  S21  1  0.911  0.112  0.702  1.0
  S  S22  1  0.208  0.890  0.781  1.0
  S  S23  1  0.109  0.427  0.219  1.0
  S  S24  1  0.340  0.688  0.020  1.0
  S  S25  1  0.668  0.320  0.980  1.0
  S  S26  1  0.680  0.660  0.348  1.0
  S  S27  1  0.312  0.332  0.652  1.0
[/CIF]
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