The material described by Ag2Bi2SeS3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form AgSeS5 octahedra that share corners with two equivalent Bi(1)SeS5 octahedra, corners with four equivalent Ag(1)SeS5 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Bi(2)Se2S4 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Ag site, Ag(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form AgSe2S4 octahedra that share corners with two equivalent Bi(2)Se2S4 octahedra, corners with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, edges with four equivalent Bi(2)Se2S4 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form BiSeS5 octahedra that share corners with two equivalent Ag(1)SeS5 octahedra, corners with four equivalent Bi(1)SeS5 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, and edges with four equivalent Bi(2)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Bi site, Bi(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form BiSe2S4 octahedra that share corners with two equivalent Ag(2)Se2S4 octahedra, corners with four equivalent Bi(2)Se2S4 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Se(1) is bonded to one Ag(1), two equivalent Ag(2), one Bi(1), and two equivalent Bi(2) atoms to form SeAg3Bi3 octahedra that share corners with two equivalent S(2)Ag3Bi3 octahedra, corners with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, edges with four equivalent S(2)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(2), and two equivalent Bi(1) atoms to form SAg3Bi3 octahedra that share corners with two equivalent S(3)Ag3Bi3 octahedra, corners with four equivalent S(1)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(2)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to one Ag(1), two equivalent Ag(2), one Bi(1), and two equivalent Bi(2) atoms to form SAg3Bi3 octahedra that share corners with two equivalent Se(1)Ag3Bi3 octahedra, corners with four equivalent S(2)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third S site, S(3) is bonded to one Ag(2), two equivalent Ag(1), one Bi(2), and two equivalent Bi(1) atoms to form SAg3Bi3 octahedra that share corners with two equivalent S(1)Ag3Bi3 octahedra, corners with four equivalent S(3)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, and edges with four equivalent S(2)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Ag2Bi2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.057
_cell_length_b   7.057
_cell_length_c   7.057
_cell_angle_alpha   132.812
_cell_angle_beta   131.641
_cell_angle_gamma   69.876
_symmetry_Int_Tables_number   1
_cell_volume   188.960
_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  0.996  0.996  0.000  1.0
  Ag  Ag1  1  0.250  0.750  0.500  1.0
  Bi  Bi2  1  0.506  0.506  0.000  1.0
  Bi  Bi3  1  0.752  0.252  0.500  1.0
  Se  Se4  1  0.248  0.248  0.000  1.0
  S  S5  1  0.505  0.005  0.500  1.0
  S  S6  1  0.747  0.747  0.000  1.0
  S  S7  1  0.996  0.496  0.500  1.0
[/CIF]
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The material described by Ag2Bi2SeS3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form AgSeS5 octahedra that share corners with two equivalent Bi(1)SeS5 octahedra, corners with four equivalent Ag(1)SeS5 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Bi(2)Se2S4 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Ag site, Ag(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form AgSe2S4 octahedra that share corners with two equivalent Bi(2)Se2S4 octahedra, corners with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, edges with four equivalent Bi(2)Se2S4 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form BiSeS5 octahedra that share corners with two equivalent Ag(1)SeS5 octahedra, corners with four equivalent Bi(1)SeS5 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, and edges with four equivalent Bi(2)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Bi site, Bi(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form BiSe2S4 octahedra that share corners with two equivalent Ag(2)Se2S4 octahedra, corners with four equivalent Bi(2)Se2S4 octahedra, edges with four equivalent Ag(2)Se2S4 octahedra, edges with four equivalent Ag(1)SeS5 octahedra, and edges with four equivalent Bi(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Se(1) is bonded to one Ag(1), two equivalent Ag(2), one Bi(1), and two equivalent Bi(2) atoms to form SeAg3Bi3 octahedra that share corners with two equivalent S(2)Ag3Bi3 octahedra, corners with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, edges with four equivalent S(2)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(2), and two equivalent Bi(1) atoms to form SAg3Bi3 octahedra that share corners with two equivalent S(3)Ag3Bi3 octahedra, corners with four equivalent S(1)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(2)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to one Ag(1), two equivalent Ag(2), one Bi(1), and two equivalent Bi(2) atoms to form SAg3Bi3 octahedra that share corners with two equivalent Se(1)Ag3Bi3 octahedra, corners with four equivalent S(2)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, and edges with four equivalent S(3)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third S site, S(3) is bonded to one Ag(2), two equivalent Ag(1), one Bi(2), and two equivalent Bi(1) atoms to form SAg3Bi3 octahedra that share corners with two equivalent S(1)Ag3Bi3 octahedra, corners with four equivalent S(3)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent S(1)Ag3Bi3 octahedra, and edges with four equivalent S(2)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Ag2Bi2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.057
_cell_length_b   7.057
_cell_length_c   7.057
_cell_angle_alpha   132.812
_cell_angle_beta   131.641
_cell_angle_gamma   69.876
_symmetry_Int_Tables_number   1
_cell_volume   188.960
_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  0.996  0.996  0.000  1.0
  Ag  Ag1  1  0.250  0.750  0.500  1.0
  Bi  Bi2  1  0.506  0.506  0.000  1.0
  Bi  Bi3  1  0.752  0.252  0.500  1.0
  Se  Se4  1  0.248  0.248  0.000  1.0
  S  S5  1  0.505  0.005  0.500  1.0
  S  S6  1  0.747  0.747  0.000  1.0
  S  S7  1  0.996  0.496  0.500  1.0
[/CIF]
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