The material described by YAgSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form YSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Y site, Y(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form YSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent Y(2)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent Y(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Ag site, Ag(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent Y(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, and edges with four equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Y(1), two equivalent Y(2), one Ag(1), and two equivalent Ag(2) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Y(1), two equivalent Y(2), one Ag(1), and two equivalent Ag(2) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Se site, Se(3) is bonded to one Y(2), two equivalent Y(1), one Ag(2), and two equivalent Ag(1) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Y(2), two equivalent Y(1), one Ag(2), and two equivalent Ag(1) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the CIF card [CIF]
data_YAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   10.911
_cell_length_c   7.299
_cell_angle_alpha   28.850
_cell_angle_beta   55.983
_cell_angle_gamma   41.797
_symmetry_Int_Tables_number   1
_cell_volume   198.513
_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
  Y  Y0  1  0.996  0.005  0.997  1.0
  Y  Y1  1  0.752  0.495  0.008  1.0
  Ag  Ag2  1  0.499  0.009  0.987  1.0
  Ag  Ag3  1  0.242  0.503  0.002  1.0
  Se  Se4  1  0.239  0.996  0.530  1.0
  Se  Se5  1  0.758  0.003  0.474  1.0
  Se  Se6  1  0.509  0.506  0.472  1.0
  Se  Se7  1  0.984  0.503  0.525  1.0
[/CIF]
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The material described by YAgSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form YSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Y site, Y(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form YSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent Y(2)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent Y(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, and edges with four equivalent Ag(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Ag site, Ag(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent Y(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Y(1)Se6 octahedra, edges with four equivalent Y(2)Se6 octahedra, and edges with four equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Y(1), two equivalent Y(2), one Ag(1), and two equivalent Ag(2) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Y(1), two equivalent Y(2), one Ag(1), and two equivalent Ag(2) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Se site, Se(3) is bonded to one Y(2), two equivalent Y(1), one Ag(2), and two equivalent Ag(1) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Y(2), two equivalent Y(1), one Ag(2), and two equivalent Ag(1) atoms to form a mixture of corner and edge-sharing SeY3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the CIF card [CIF]
data_YAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   10.911
_cell_length_c   7.299
_cell_angle_alpha   28.850
_cell_angle_beta   55.983
_cell_angle_gamma   41.797
_symmetry_Int_Tables_number   1
_cell_volume   198.513
_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
  Y  Y0  1  0.996  0.005  0.997  1.0
  Y  Y1  1  0.752  0.495  0.008  1.0
  Ag  Ag2  1  0.499  0.009  0.987  1.0
  Ag  Ag3  1  0.242  0.503  0.002  1.0
  Se  Se4  1  0.239  0.996  0.530  1.0
  Se  Se5  1  0.758  0.003  0.474  1.0
  Se  Se6  1  0.509  0.506  0.472  1.0
  Se  Se7  1  0.984  0.503  0.525  1.0
[/CIF]
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