The material described by CsGd2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Gd(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form GdSe6 octahedra that share  a cornercorner with one Gd(1)Se6 octahedra, corners with four equivalent Ag(2)Se4 tetrahedra, edges with four equivalent Gd(1)Se6 octahedra, edges with two equivalent Ag(1)Se4 tetrahedra, and edges with three equivalent Ag(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AgSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Ag(2)Se4 tetrahedra, and edges with four equivalent Gd(1)Se6 octahedra. In the second Ag site, Ag(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent Gd(1)Se6 octahedra, corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ag(2)Se4 tetrahedra, edges with three equivalent Gd(1)Se6 octahedra, and  an edgeedge with one Ag(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-59°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Gd(1), one Ag(1), and two equivalent Ag(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Gd(1), and two equivalent Ag(1) atoms. In the third Se site, Se(3) is bonded to one Cs(1), three equivalent Gd(1), and two equivalent Ag(2) atoms to form a mixture of distorted corner and edge-sharing SeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsGd2Ag3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.047
_cell_length_b   8.047
_cell_length_c   17.682
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   148.836
_symmetry_Int_Tables_number   1
_cell_volume   592.500
_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
  Cs  Cs0  1  0.562  0.438  0.250  1.0
  Cs  Cs1  1  0.438  0.562  0.750  1.0
  Gd  Gd2  1  0.693  0.307  0.905  1.0
  Gd  Gd3  1  0.307  0.693  0.095  1.0
  Gd  Gd4  1  0.693  0.307  0.595  1.0
  Gd  Gd5  1  0.307  0.693  0.405  1.0
  Ag  Ag6  1  0.845  0.155  0.250  1.0
  Ag  Ag7  1  0.155  0.845  0.750  1.0
  Ag  Ag8  1  0.918  0.082  0.960  1.0
  Ag  Ag9  1  0.082  0.918  0.040  1.0
  Ag  Ag10  1  0.918  0.082  0.540  1.0
  Ag  Ag11  1  0.082  0.918  0.460  1.0
  Se  Se12  1  0.932  0.068  0.384  1.0
  Se  Se13  1  0.068  0.932  0.616  1.0
  Se  Se14  1  0.932  0.068  0.116  1.0
  Se  Se15  1  0.068  0.932  0.884  1.0
  Se  Se16  1  0.249  0.751  0.250  1.0
  Se  Se17  1  0.751  0.249  0.750  1.0
  Se  Se18  1  0.680  0.320  0.431  1.0
  Se  Se19  1  0.320  0.680  0.569  1.0
  Se  Se20  1  0.680  0.320  0.069  1.0
  Se  Se21  1  0.320  0.680  0.931  1.0
[/CIF]
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The material described by CsGd2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Gd(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form GdSe6 octahedra that share  a cornercorner with one Gd(1)Se6 octahedra, corners with four equivalent Ag(2)Se4 tetrahedra, edges with four equivalent Gd(1)Se6 octahedra, edges with two equivalent Ag(1)Se4 tetrahedra, and edges with three equivalent Ag(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AgSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Ag(2)Se4 tetrahedra, and edges with four equivalent Gd(1)Se6 octahedra. In the second Ag site, Ag(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent Gd(1)Se6 octahedra, corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ag(2)Se4 tetrahedra, edges with three equivalent Gd(1)Se6 octahedra, and  an edgeedge with one Ag(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-59°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Gd(1), one Ag(1), and two equivalent Ag(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Gd(1), and two equivalent Ag(1) atoms. In the third Se site, Se(3) is bonded to one Cs(1), three equivalent Gd(1), and two equivalent Ag(2) atoms to form a mixture of distorted corner and edge-sharing SeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsGd2Ag3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.047
_cell_length_b   8.047
_cell_length_c   17.682
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   148.836
_symmetry_Int_Tables_number   1
_cell_volume   592.500
_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
  Cs  Cs0  1  0.562  0.438  0.250  1.0
  Cs  Cs1  1  0.438  0.562  0.750  1.0
  Gd  Gd2  1  0.693  0.307  0.905  1.0
  Gd  Gd3  1  0.307  0.693  0.095  1.0
  Gd  Gd4  1  0.693  0.307  0.595  1.0
  Gd  Gd5  1  0.307  0.693  0.405  1.0
  Ag  Ag6  1  0.845  0.155  0.250  1.0
  Ag  Ag7  1  0.155  0.845  0.750  1.0
  Ag  Ag8  1  0.918  0.082  0.960  1.0
  Ag  Ag9  1  0.082  0.918  0.040  1.0
  Ag  Ag10  1  0.918  0.082  0.540  1.0
  Ag  Ag11  1  0.082  0.918  0.460  1.0
  Se  Se12  1  0.932  0.068  0.384  1.0
  Se  Se13  1  0.068  0.932  0.616  1.0
  Se  Se14  1  0.932  0.068  0.116  1.0
  Se  Se15  1  0.068  0.932  0.884  1.0
  Se  Se16  1  0.249  0.751  0.250  1.0
  Se  Se17  1  0.751  0.249  0.750  1.0
  Se  Se18  1  0.680  0.320  0.431  1.0
  Se  Se19  1  0.320  0.680  0.569  1.0
  Se  Se20  1  0.680  0.320  0.069  1.0
  Se  Se21  1  0.320  0.680  0.931  1.0
[/CIF]
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