The crystal structure described by Ag2SnBiSe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to three equivalent Se(1) and three equivalent Se(4) atoms to form AgSe6 octahedra that share corners with three equivalent Ag(2)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Sn(1)Se6 octahedra, and edges with six equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ag site, Ag(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form AgSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Bi(1)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Bi(1)Se6 octahedra, and edges with six equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Sn(1) is bonded to three equivalent Se(3) and three equivalent Se(4) atoms to form SnSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Bi(1)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Bi(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Bi(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form BiSe6 octahedra that share corners with three equivalent Ag(2)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Sn(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1) and three equivalent Ag(2) atoms to form SeAg6 octahedra that share corners with three equivalent Se(2)Ag3Bi3 octahedra, corners with three equivalent Se(4)Ag3Sn3 octahedra, edges with three equivalent Se(2)Ag3Bi3 octahedra, edges with three equivalent Se(4)Ag3Sn3 octahedra, and edges with six equivalent Se(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Se site, Se(2) is bonded to three equivalent Ag(2) and three equivalent Bi(1) atoms to form SeAg3Bi3 octahedra that share corners with three equivalent Se(1)Ag6 octahedra, corners with three equivalent Se(3)Sn3Bi3 octahedra, edges with three equivalent Se(1)Ag6 octahedra, edges with three equivalent Se(3)Sn3Bi3 octahedra, and edges with six equivalent Se(2)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Se site, Se(3) is bonded to three equivalent Sn(1) and three equivalent Bi(1) atoms to form SeSn3Bi3 octahedra that share corners with three equivalent Se(2)Ag3Bi3 octahedra, corners with three equivalent Se(4)Ag3Sn3 octahedra, edges with three equivalent Se(2)Ag3Bi3 octahedra, edges with three equivalent Se(4)Ag3Sn3 octahedra, and edges with six equivalent Se(3)Sn3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Se site, Se(4) is bonded to three equivalent Ag(1) and three equivalent Sn(1) atoms to form SeAg3Sn3 octahedra that share corners with three equivalent Se(1)Ag6 octahedra, corners with three equivalent Se(3)Sn3Bi3 octahedra, edges with three equivalent Se(1)Ag6 octahedra, edges with three equivalent Se(3)Sn3Bi3 octahedra, and edges with six equivalent Se(4)Ag3Sn3 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.828
_cell_length_b   13.828
_cell_length_c   13.828
_cell_angle_alpha   17.145
_cell_angle_beta   17.145
_cell_angle_gamma   17.145
_symmetry_Int_Tables_number   1
_cell_volume   200.493
_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  0.507  0.507  0.507  1.0
  Ag  Ag1  1  0.242  0.242  0.242  1.0
  Sn  Sn2  1  0.757  0.757  0.757  1.0
  Bi  Bi3  1  0.996  0.996  0.996  1.0
  Se  Se4  1  0.875  0.875  0.875  1.0
  Se  Se5  1  0.621  0.621  0.621  1.0
  Se  Se6  1  0.375  0.375  0.375  1.0
  Se  Se7  1  0.129  0.129  0.129  1.0
[/CIF]
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The crystal structure described by Ag2SnBiSe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to three equivalent Se(1) and three equivalent Se(4) atoms to form AgSe6 octahedra that share corners with three equivalent Ag(2)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Sn(1)Se6 octahedra, and edges with six equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ag site, Ag(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form AgSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Bi(1)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Bi(1)Se6 octahedra, and edges with six equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Sn(1) is bonded to three equivalent Se(3) and three equivalent Se(4) atoms to form SnSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Bi(1)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Bi(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Bi(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form BiSe6 octahedra that share corners with three equivalent Ag(2)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Sn(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1) and three equivalent Ag(2) atoms to form SeAg6 octahedra that share corners with three equivalent Se(2)Ag3Bi3 octahedra, corners with three equivalent Se(4)Ag3Sn3 octahedra, edges with three equivalent Se(2)Ag3Bi3 octahedra, edges with three equivalent Se(4)Ag3Sn3 octahedra, and edges with six equivalent Se(1)Ag6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Se site, Se(2) is bonded to three equivalent Ag(2) and three equivalent Bi(1) atoms to form SeAg3Bi3 octahedra that share corners with three equivalent Se(1)Ag6 octahedra, corners with three equivalent Se(3)Sn3Bi3 octahedra, edges with three equivalent Se(1)Ag6 octahedra, edges with three equivalent Se(3)Sn3Bi3 octahedra, and edges with six equivalent Se(2)Ag3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Se site, Se(3) is bonded to three equivalent Sn(1) and three equivalent Bi(1) atoms to form SeSn3Bi3 octahedra that share corners with three equivalent Se(2)Ag3Bi3 octahedra, corners with three equivalent Se(4)Ag3Sn3 octahedra, edges with three equivalent Se(2)Ag3Bi3 octahedra, edges with three equivalent Se(4)Ag3Sn3 octahedra, and edges with six equivalent Se(3)Sn3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Se site, Se(4) is bonded to three equivalent Ag(1) and three equivalent Sn(1) atoms to form SeAg3Sn3 octahedra that share corners with three equivalent Se(1)Ag6 octahedra, corners with three equivalent Se(3)Sn3Bi3 octahedra, edges with three equivalent Se(1)Ag6 octahedra, edges with three equivalent Se(3)Sn3Bi3 octahedra, and edges with six equivalent Se(4)Ag3Sn3 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.828
_cell_length_b   13.828
_cell_length_c   13.828
_cell_angle_alpha   17.145
_cell_angle_beta   17.145
_cell_angle_gamma   17.145
_symmetry_Int_Tables_number   1
_cell_volume   200.493
_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  0.507  0.507  0.507  1.0
  Ag  Ag1  1  0.242  0.242  0.242  1.0
  Sn  Sn2  1  0.757  0.757  0.757  1.0
  Bi  Bi3  1  0.996  0.996  0.996  1.0
  Se  Se4  1  0.875  0.875  0.875  1.0
  Se  Se5  1  0.621  0.621  0.621  1.0
  Se  Se6  1  0.375  0.375  0.375  1.0
  Se  Se7  1  0.129  0.129  0.129  1.0
[/CIF]
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