The material structure described by AgSb(PbS2)2 crystallizes in the tetragonal I4/mmm space group. Ag(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Pb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form PbS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with four equivalent Pb(1)S6 octahedra, and edges with four equivalent Sb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Sb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SbS6 octahedra that share corners with four equivalent Sb(1)S6 octahedra and edges with eight equivalent Pb(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ag(1), two equivalent Pb(1), and two equivalent Sb(1) atoms to form SAg2Sb2Pb2 octahedra that share corners with six equivalent S(1)Ag2Sb2Pb2 octahedra, corners with four equivalent S(2)SbPb4 square pyramids, edges with four equivalent S(1)Ag2Sb2Pb2 octahedra, and edges with four equivalent S(2)SbPb4 square pyramids. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Pb(1) and one Sb(1) atom to form distorted SSbPb4 square pyramids that share corners with four equivalent S(1)Ag2Sb2Pb2 octahedra, corners with five equivalent S(2)SbPb4 square pyramids, edges with four equivalent S(1)Ag2Sb2Pb2 octahedra, and edges with four equivalent S(2)SbPb4 square pyramids. The corner-sharing octahedral tilt angles are 84°. is represented by the CIF card [CIF]
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   7.279
_cell_angle_alpha   133.498
_cell_angle_beta   133.498
_cell_angle_gamma   67.874
_symmetry_Int_Tables_number   1
_cell_volume   199.434
_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  0.000  0.000  0.000  1.0
  Sb  Sb1  1  0.500  0.500  0.000  1.0
  Pb  Pb2  1  0.250  0.750  0.500  1.0
  Pb  Pb3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.275  0.275  0.000  1.0
  S  S6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.725  0.725  0.000  1.0
[/CIF]
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The material structure described by AgSb(PbS2)2 crystallizes in the tetragonal I4/mmm space group. Ag(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Pb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form PbS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with four equivalent Pb(1)S6 octahedra, and edges with four equivalent Sb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Sb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SbS6 octahedra that share corners with four equivalent Sb(1)S6 octahedra and edges with eight equivalent Pb(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ag(1), two equivalent Pb(1), and two equivalent Sb(1) atoms to form SAg2Sb2Pb2 octahedra that share corners with six equivalent S(1)Ag2Sb2Pb2 octahedra, corners with four equivalent S(2)SbPb4 square pyramids, edges with four equivalent S(1)Ag2Sb2Pb2 octahedra, and edges with four equivalent S(2)SbPb4 square pyramids. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Pb(1) and one Sb(1) atom to form distorted SSbPb4 square pyramids that share corners with four equivalent S(1)Ag2Sb2Pb2 octahedra, corners with five equivalent S(2)SbPb4 square pyramids, edges with four equivalent S(1)Ag2Sb2Pb2 octahedra, and edges with four equivalent S(2)SbPb4 square pyramids. The corner-sharing octahedral tilt angles are 84°. is represented by the CIF card [CIF]
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   7.279
_cell_angle_alpha   133.498
_cell_angle_beta   133.498
_cell_angle_gamma   67.874
_symmetry_Int_Tables_number   1
_cell_volume   199.434
_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  0.000  0.000  0.000  1.0
  Sb  Sb1  1  0.500  0.500  0.000  1.0
  Pb  Pb2  1  0.250  0.750  0.500  1.0
  Pb  Pb3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.275  0.275  0.000  1.0
  S  S6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.725  0.725  0.000  1.0
[/CIF]
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