The compound described by Cs2AgI3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent I(1), two equivalent I(3), and three equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded to two equivalent I(2), two equivalent I(3), and three equivalent I(1) atoms to form distorted CsI7 pentagonal bipyramids that share corners with two equivalent Cs(2)I7 pentagonal bipyramids,  a cornercorner with one Ag(1)I4 tetrahedra, edges with four equivalent Cs(2)I7 pentagonal bipyramids, and edges with four equivalent Ag(1)I4 tetrahedra. Ag(1) is bonded to one I(1), one I(2), and two equivalent I(3) atoms to form AgI4 tetrahedra that share  a cornercorner with one Cs(2)I7 pentagonal bipyramid, corners with two equivalent Ag(1)I4 tetrahedra, and edges with four equivalent Cs(2)I7 pentagonal bipyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ag(1) atom to form distorted ICs5Ag octahedra that share corners with five equivalent I(3)Cs4Ag2 octahedra, corners with eight equivalent I(2)Cs5Ag octahedra,  an edgeedge with one I(2)Cs5Ag octahedra, edges with two equivalent I(3)Cs4Ag2 octahedra, edges with four equivalent I(1)Cs5Ag octahedra,  a faceface with one I(3)Cs4Ag2 octahedra, and  a faceface with one I(2)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 27-61°. In the second I site, I(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ag(1) atom to form distorted ICs5Ag octahedra that share corners with two equivalent I(3)Cs4Ag2 octahedra, corners with eight equivalent I(1)Cs5Ag octahedra,  an edgeedge with one I(1)Cs5Ag octahedra, edges with four equivalent I(2)Cs5Ag octahedra, edges with five equivalent I(3)Cs4Ag2 octahedra, and  a faceface with one I(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 17-56°. In the third I site, I(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ag(1) atoms to form distorted ICs4Ag2 octahedra that share corners with two equivalent I(3)Cs4Ag2 octahedra, corners with two equivalent I(2)Cs5Ag octahedra, corners with five equivalent I(1)Cs5Ag octahedra, edges with two equivalent I(3)Cs4Ag2 octahedra, edges with two equivalent I(1)Cs5Ag octahedra, edges with five equivalent I(2)Cs5Ag octahedra, and  a faceface with one I(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 17-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.000
_cell_length_b   14.759
_cell_length_c   15.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1143.322
_cell_formula_units_Z   4
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  0.750  0.176  0.482  1.0
  Cs  Cs1  1  0.250  0.824  0.518  1.0
  Cs  Cs2  1  0.750  0.676  0.018  1.0
  Cs  Cs3  1  0.250  0.324  0.982  1.0
  Cs  Cs4  1  0.750  0.514  0.676  1.0
  Cs  Cs5  1  0.250  0.486  0.324  1.0
  Cs  Cs6  1  0.750  0.014  0.824  1.0
  Cs  Cs7  1  0.250  0.986  0.176  1.0
  Ag  Ag8  1  0.750  0.255  0.195  1.0
  Ag  Ag9  1  0.250  0.745  0.805  1.0
  Ag  Ag10  1  0.750  0.755  0.305  1.0
  Ag  Ag11  1  0.250  0.245  0.695  1.0
  I  I12  1  0.750  0.135  0.051  1.0
  I  I13  1  0.250  0.865  0.949  1.0
  I  I14  1  0.750  0.635  0.449  1.0
  I  I15  1  0.250  0.365  0.551  1.0
  I  I16  1  0.750  0.440  0.139  1.0
  I  I17  1  0.250  0.560  0.861  1.0
  I  I18  1  0.750  0.940  0.361  1.0
  I  I19  1  0.250  0.060  0.639  1.0
  I  I20  1  0.750  0.276  0.787  1.0
  I  I21  1  0.250  0.724  0.213  1.0
  I  I22  1  0.750  0.776  0.713  1.0
  I  I23  1  0.250  0.224  0.287  1.0
[/CIF]
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The compound described by Cs2AgI3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent I(1), two equivalent I(3), and three equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded to two equivalent I(2), two equivalent I(3), and three equivalent I(1) atoms to form distorted CsI7 pentagonal bipyramids that share corners with two equivalent Cs(2)I7 pentagonal bipyramids,  a cornercorner with one Ag(1)I4 tetrahedra, edges with four equivalent Cs(2)I7 pentagonal bipyramids, and edges with four equivalent Ag(1)I4 tetrahedra. Ag(1) is bonded to one I(1), one I(2), and two equivalent I(3) atoms to form AgI4 tetrahedra that share  a cornercorner with one Cs(2)I7 pentagonal bipyramid, corners with two equivalent Ag(1)I4 tetrahedra, and edges with four equivalent Cs(2)I7 pentagonal bipyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ag(1) atom to form distorted ICs5Ag octahedra that share corners with five equivalent I(3)Cs4Ag2 octahedra, corners with eight equivalent I(2)Cs5Ag octahedra,  an edgeedge with one I(2)Cs5Ag octahedra, edges with two equivalent I(3)Cs4Ag2 octahedra, edges with four equivalent I(1)Cs5Ag octahedra,  a faceface with one I(3)Cs4Ag2 octahedra, and  a faceface with one I(2)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 27-61°. In the second I site, I(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ag(1) atom to form distorted ICs5Ag octahedra that share corners with two equivalent I(3)Cs4Ag2 octahedra, corners with eight equivalent I(1)Cs5Ag octahedra,  an edgeedge with one I(1)Cs5Ag octahedra, edges with four equivalent I(2)Cs5Ag octahedra, edges with five equivalent I(3)Cs4Ag2 octahedra, and  a faceface with one I(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 17-56°. In the third I site, I(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ag(1) atoms to form distorted ICs4Ag2 octahedra that share corners with two equivalent I(3)Cs4Ag2 octahedra, corners with two equivalent I(2)Cs5Ag octahedra, corners with five equivalent I(1)Cs5Ag octahedra, edges with two equivalent I(3)Cs4Ag2 octahedra, edges with two equivalent I(1)Cs5Ag octahedra, edges with five equivalent I(2)Cs5Ag octahedra, and  a faceface with one I(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 17-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.000
_cell_length_b   14.759
_cell_length_c   15.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1143.322
_cell_formula_units_Z   4
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  0.750  0.176  0.482  1.0
  Cs  Cs1  1  0.250  0.824  0.518  1.0
  Cs  Cs2  1  0.750  0.676  0.018  1.0
  Cs  Cs3  1  0.250  0.324  0.982  1.0
  Cs  Cs4  1  0.750  0.514  0.676  1.0
  Cs  Cs5  1  0.250  0.486  0.324  1.0
  Cs  Cs6  1  0.750  0.014  0.824  1.0
  Cs  Cs7  1  0.250  0.986  0.176  1.0
  Ag  Ag8  1  0.750  0.255  0.195  1.0
  Ag  Ag9  1  0.250  0.745  0.805  1.0
  Ag  Ag10  1  0.750  0.755  0.305  1.0
  Ag  Ag11  1  0.250  0.245  0.695  1.0
  I  I12  1  0.750  0.135  0.051  1.0
  I  I13  1  0.250  0.865  0.949  1.0
  I  I14  1  0.750  0.635  0.449  1.0
  I  I15  1  0.250  0.365  0.551  1.0
  I  I16  1  0.750  0.440  0.139  1.0
  I  I17  1  0.250  0.560  0.861  1.0
  I  I18  1  0.750  0.940  0.361  1.0
  I  I19  1  0.250  0.060  0.639  1.0
  I  I20  1  0.750  0.276  0.787  1.0
  I  I21  1  0.250  0.724  0.213  1.0
  I  I22  1  0.750  0.776  0.713  1.0
  I  I23  1  0.250  0.224  0.287  1.0
[/CIF]
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