The material structure described by KSnI3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. Sn(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing SnI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded to three equivalent K(1) and two equivalent Sn(1) atoms to form distorted IK3Sn2 trigonal bipyramids that share corners with six equivalent I(3)K4Sn square pyramids, edges with four equivalent I(3)K4Sn square pyramids, and edges with four equivalent I(1)K3Sn2 trigonal bipyramids. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one K(1) and three equivalent Sn(1) atoms. In the third I site, I(3) is bonded to four equivalent K(1) and one Sn(1) atom to form distorted IK4Sn square pyramids that share corners with four equivalent I(3)K4Sn square pyramids, corners with six equivalent I(1)K3Sn2 trigonal bipyramids, edges with four equivalent I(3)K4Sn square pyramids, and edges with four equivalent I(1)K3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSnI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   10.449
_cell_length_c   16.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.206
_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
  K  K0  1  0.750  0.577  0.173  1.0
  K  K1  1  0.250  0.423  0.827  1.0
  K  K2  1  0.750  0.077  0.327  1.0
  K  K3  1  0.250  0.923  0.673  1.0
  Sn  Sn4  1  0.250  0.665  0.441  1.0
  Sn  Sn5  1  0.750  0.335  0.559  1.0
  Sn  Sn6  1  0.250  0.165  0.059  1.0
  Sn  Sn7  1  0.750  0.835  0.941  1.0
  I  I8  1  0.750  0.841  0.512  1.0
  I  I9  1  0.250  0.159  0.488  1.0
  I  I10  1  0.750  0.341  0.988  1.0
  I  I11  1  0.250  0.659  0.012  1.0
  I  I12  1  0.250  0.517  0.621  1.0
  I  I13  1  0.750  0.483  0.379  1.0
  I  I14  1  0.250  0.017  0.879  1.0
  I  I15  1  0.750  0.983  0.121  1.0
  I  I16  1  0.250  0.804  0.287  1.0
  I  I17  1  0.750  0.196  0.713  1.0
  I  I18  1  0.250  0.304  0.213  1.0
  I  I19  1  0.750  0.696  0.787  1.0
[/CIF]
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The material structure described by KSnI3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. Sn(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing SnI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded to three equivalent K(1) and two equivalent Sn(1) atoms to form distorted IK3Sn2 trigonal bipyramids that share corners with six equivalent I(3)K4Sn square pyramids, edges with four equivalent I(3)K4Sn square pyramids, and edges with four equivalent I(1)K3Sn2 trigonal bipyramids. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one K(1) and three equivalent Sn(1) atoms. In the third I site, I(3) is bonded to four equivalent K(1) and one Sn(1) atom to form distorted IK4Sn square pyramids that share corners with four equivalent I(3)K4Sn square pyramids, corners with six equivalent I(1)K3Sn2 trigonal bipyramids, edges with four equivalent I(3)K4Sn square pyramids, and edges with four equivalent I(1)K3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSnI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   10.449
_cell_length_c   16.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.206
_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
  K  K0  1  0.750  0.577  0.173  1.0
  K  K1  1  0.250  0.423  0.827  1.0
  K  K2  1  0.750  0.077  0.327  1.0
  K  K3  1  0.250  0.923  0.673  1.0
  Sn  Sn4  1  0.250  0.665  0.441  1.0
  Sn  Sn5  1  0.750  0.335  0.559  1.0
  Sn  Sn6  1  0.250  0.165  0.059  1.0
  Sn  Sn7  1  0.750  0.835  0.941  1.0
  I  I8  1  0.750  0.841  0.512  1.0
  I  I9  1  0.250  0.159  0.488  1.0
  I  I10  1  0.750  0.341  0.988  1.0
  I  I11  1  0.250  0.659  0.012  1.0
  I  I12  1  0.250  0.517  0.621  1.0
  I  I13  1  0.750  0.483  0.379  1.0
  I  I14  1  0.250  0.017  0.879  1.0
  I  I15  1  0.750  0.983  0.121  1.0
  I  I16  1  0.250  0.804  0.287  1.0
  I  I17  1  0.750  0.196  0.713  1.0
  I  I18  1  0.250  0.304  0.213  1.0
  I  I19  1  0.750  0.696  0.787  1.0
[/CIF]
.