The material described by AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. Ag(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(1), three equivalent Se(2), and two equivalent Cl(1) atoms to form distorted BiSe4Cl2 octahedra that share corners with two equivalent Bi(2)Se5 square pyramids and edges with four equivalent Bi(1)Se4Cl2 octahedra. In the second Bi site, Bi(2) is bonded to two equivalent Se(1) and three equivalent Se(3) atoms to form BiSe5 square pyramids that share corners with two equivalent Bi(1)Se4Cl2 octahedra and edges with four equivalent Bi(2)Se5 square pyramids. The corner-sharing octahedral tilt angles are 77°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SeAg3Bi3 octahedra that share corners with four equivalent Se(3)Ag2Bi3 square pyramids, edges with four equivalent Se(1)Ag3Bi3 octahedra, and edges with four equivalent Se(3)Ag2Bi3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent Bi(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Ag(1) and three equivalent Bi(2) atoms to form SeAg2Bi3 square pyramids that share corners with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, and edges with four equivalent Se(3)Ag2Bi3 square pyramids. The corner-sharing octahedral tilt angles range from 13-18°. Cl(1) is bonded in an L-shaped geometry to two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_AgBi2Se3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   8.150
_cell_length_c   11.311
_cell_angle_alpha   75.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.821
_cell_formula_units_Z   2
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  0.750  0.047  0.587  1.0
  Ag  Ag1  1  0.250  0.953  0.413  1.0
  Bi  Bi2  1  0.250  0.809  0.934  1.0
  Bi  Bi3  1  0.750  0.191  0.066  1.0
  Bi  Bi4  1  0.750  0.533  0.656  1.0
  Bi  Bi5  1  0.250  0.467  0.344  1.0
  Se  Se6  1  0.250  0.796  0.666  1.0
  Se  Se7  1  0.250  0.956  0.150  1.0
  Se  Se8  1  0.250  0.310  0.588  1.0
  Se  Se9  1  0.750  0.690  0.412  1.0
  Se  Se10  1  0.750  0.204  0.334  1.0
  Se  Se11  1  0.750  0.044  0.850  1.0
  Cl  Cl12  1  0.250  0.403  0.902  1.0
  Cl  Cl13  1  0.750  0.597  0.098  1.0
[/CIF]
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The material described by AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. Ag(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(1), three equivalent Se(2), and two equivalent Cl(1) atoms to form distorted BiSe4Cl2 octahedra that share corners with two equivalent Bi(2)Se5 square pyramids and edges with four equivalent Bi(1)Se4Cl2 octahedra. In the second Bi site, Bi(2) is bonded to two equivalent Se(1) and three equivalent Se(3) atoms to form BiSe5 square pyramids that share corners with two equivalent Bi(1)Se4Cl2 octahedra and edges with four equivalent Bi(2)Se5 square pyramids. The corner-sharing octahedral tilt angles are 77°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SeAg3Bi3 octahedra that share corners with four equivalent Se(3)Ag2Bi3 square pyramids, edges with four equivalent Se(1)Ag3Bi3 octahedra, and edges with four equivalent Se(3)Ag2Bi3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent Bi(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Ag(1) and three equivalent Bi(2) atoms to form SeAg2Bi3 square pyramids that share corners with four equivalent Se(1)Ag3Bi3 octahedra, edges with four equivalent Se(1)Ag3Bi3 octahedra, and edges with four equivalent Se(3)Ag2Bi3 square pyramids. The corner-sharing octahedral tilt angles range from 13-18°. Cl(1) is bonded in an L-shaped geometry to two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_AgBi2Se3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   8.150
_cell_length_c   11.311
_cell_angle_alpha   75.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.821
_cell_formula_units_Z   2
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  0.750  0.047  0.587  1.0
  Ag  Ag1  1  0.250  0.953  0.413  1.0
  Bi  Bi2  1  0.250  0.809  0.934  1.0
  Bi  Bi3  1  0.750  0.191  0.066  1.0
  Bi  Bi4  1  0.750  0.533  0.656  1.0
  Bi  Bi5  1  0.250  0.467  0.344  1.0
  Se  Se6  1  0.250  0.796  0.666  1.0
  Se  Se7  1  0.250  0.956  0.150  1.0
  Se  Se8  1  0.250  0.310  0.588  1.0
  Se  Se9  1  0.750  0.690  0.412  1.0
  Se  Se10  1  0.750  0.204  0.334  1.0
  Se  Se11  1  0.750  0.044  0.850  1.0
  Cl  Cl12  1  0.250  0.403  0.902  1.0
  Cl  Cl13  1  0.750  0.597  0.098  1.0
[/CIF]
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