The material described by Ag2BiSbSe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Se(2) and four Se(1,1) atoms to form AgSe6 octahedra that share corners with two equivalent Sb(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ag site, Ag(2) is bonded to two Se(1,1) and four Se(2,2) atoms to form AgSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Bi(1) is bonded to two Se(1,1) and four Se(2,2) atoms to form BiSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent Bi(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Sb(1) is bonded to two equivalent Se(2) and four Se(1,1) atoms to form SbSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent Sb(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(1), and two equivalent Sb(1) atoms to form SeAg3BiSb2 octahedra that share corners with six Se(1,1)Ag3BiSb2 octahedra; edges with four equivalent Se(1)Ag3BiSb2 octahedra; and edges with eight Se(2,2)Ag3Bi2Sb octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to one Ag(1), two equivalent Ag(2), two equivalent Bi(1), and one Sb(1) atom to form SeAg3Bi2Sb octahedra that share corners with six equivalent Se(2)Ag3Bi2Sb octahedra; edges with four equivalent Se(2)Ag3Bi2Sb octahedra; and edges with eight Se(1,1)Ag3BiSb2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(1), and two equivalent Sb(1) atoms to form SeAg3BiSb2 octahedra that share corners with six Se(1,1)Ag3BiSb2 octahedra; edges with four equivalent Se(1)Ag3BiSb2 octahedra; and edges with eight Se(2,2)Ag3Bi2Sb octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Se site, Se(2) is bonded to one Ag(1), two equivalent Ag(2), two equivalent Bi(1), and one Sb(1) atom to form SeAg3Bi2Sb octahedra that share corners with six equivalent Se(2)Ag3Bi2Sb octahedra; edges with four equivalent Se(2)Ag3Bi2Sb octahedra; and edges with eight Se(1,1)Ag3BiSb2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Ag2BiSbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.168
_cell_length_b   7.168
_cell_length_c   7.168
_cell_angle_alpha   131.992
_cell_angle_beta   131.992
_cell_angle_gamma   70.242
_symmetry_Int_Tables_number   1
_cell_volume   199.444
_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  0.500  0.500  0.000  1.0
  Ag  Ag1  1  0.250  0.750  0.500  1.0
  Bi  Bi2  1  0.750  0.250  0.500  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.498  0.998  0.500  1.0
  Se  Se5  1  0.245  0.245  0.000  1.0
  Se  Se6  1  0.002  0.502  0.500  1.0
  Se  Se7  1  0.755  0.755  0.000  1.0
[/CIF]
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The material described by Ag2BiSbSe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Se(2) and four Se(1,1) atoms to form AgSe6 octahedra that share corners with two equivalent Sb(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ag site, Ag(2) is bonded to two Se(1,1) and four Se(2,2) atoms to form AgSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Bi(1) is bonded to two Se(1,1) and four Se(2,2) atoms to form BiSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent Bi(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Sb(1) is bonded to two equivalent Se(2) and four Se(1,1) atoms to form SbSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent Sb(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(1), and two equivalent Sb(1) atoms to form SeAg3BiSb2 octahedra that share corners with six Se(1,1)Ag3BiSb2 octahedra; edges with four equivalent Se(1)Ag3BiSb2 octahedra; and edges with eight Se(2,2)Ag3Bi2Sb octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to one Ag(1), two equivalent Ag(2), two equivalent Bi(1), and one Sb(1) atom to form SeAg3Bi2Sb octahedra that share corners with six equivalent Se(2)Ag3Bi2Sb octahedra; edges with four equivalent Se(2)Ag3Bi2Sb octahedra; and edges with eight Se(1,1)Ag3BiSb2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one Bi(1), and two equivalent Sb(1) atoms to form SeAg3BiSb2 octahedra that share corners with six Se(1,1)Ag3BiSb2 octahedra; edges with four equivalent Se(1)Ag3BiSb2 octahedra; and edges with eight Se(2,2)Ag3Bi2Sb octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Se site, Se(2) is bonded to one Ag(1), two equivalent Ag(2), two equivalent Bi(1), and one Sb(1) atom to form SeAg3Bi2Sb octahedra that share corners with six equivalent Se(2)Ag3Bi2Sb octahedra; edges with four equivalent Se(2)Ag3Bi2Sb octahedra; and edges with eight Se(1,1)Ag3BiSb2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Ag2BiSbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.168
_cell_length_b   7.168
_cell_length_c   7.168
_cell_angle_alpha   131.992
_cell_angle_beta   131.992
_cell_angle_gamma   70.242
_symmetry_Int_Tables_number   1
_cell_volume   199.444
_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  0.500  0.500  0.000  1.0
  Ag  Ag1  1  0.250  0.750  0.500  1.0
  Bi  Bi2  1  0.750  0.250  0.500  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.498  0.998  0.500  1.0
  Se  Se5  1  0.245  0.245  0.000  1.0
  Se  Se6  1  0.002  0.502  0.500  1.0
  Se  Se7  1  0.755  0.755  0.000  1.0
[/CIF]
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