The compound described by CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure consists of four methylammonium molecules inside a SnI3 framework. In the SnI3 framework, there are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sn site, Sn(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Sn site, Sn(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Sn site, Sn(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Sn(1) and one Sn(3) atom. In the second I site, I(3) is bonded in a linear geometry to one Sn(1) and one Sn(3) atom. In the third I site, I(5) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the fourth I site, I(7) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the fifth I site, I(2) is bonded in a linear geometry to one Sn(2) and one Sn(4) atom. In the sixth I site, I(9) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the seventh I site, I(4) is bonded in a linear geometry to one Sn(2) and one Sn(4) atom. In the eighth I site, I(11) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the ninth I site, I(6) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the tenth I site, I(8) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the eleventh I site, I(10) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. is represented by the CIF card [CIF]
data_SnH6CI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.058
_cell_length_c   12.557
_cell_angle_alpha   89.162
_cell_angle_beta   88.950
_cell_angle_gamma   89.492
_symmetry_Int_Tables_number   1
_cell_volume   1029.733
_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
  Sn  Sn0  1  1.000  0.000  0.990  1.0
  Sn  Sn1  1  0.499  0.498  0.490  1.0
  Sn  Sn2  1  0.998  0.003  0.490  1.0
  Sn  Sn3  1  0.500  0.501  0.990  1.0
  H  H4  1  0.922  0.422  0.296  1.0
  H  H5  1  0.966  0.615  0.293  1.0
  H  H6  1  0.035  0.402  0.117  1.0
  H  H7  1  0.081  0.579  0.117  1.0
  H  H8  1  0.903  0.535  0.114  1.0
  H  H9  1  0.419  0.926  0.299  1.0
  H  H10  1  0.472  0.116  0.294  1.0
  H  H11  1  0.523  0.897  0.121  1.0
  H  H12  1  0.578  0.071  0.113  1.0
  H  H13  1  0.399  0.034  0.117  1.0
  H  H14  1  0.491  0.889  0.798  1.0
  H  H15  1  0.401  0.067  0.795  1.0
  H  H16  1  0.586  0.935  0.618  1.0
  H  H17  1  0.509  0.103  0.614  1.0
  H  H18  1  0.403  0.954  0.618  1.0
  H  H19  1  0.919  0.427  0.798  1.0
  H  H20  1  0.977  0.616  0.794  1.0
  H  H21  1  0.020  0.397  0.618  1.0
  H  H22  1  0.078  0.571  0.612  1.0
  H  H23  1  0.898  0.538  0.619  1.0
  H  H24  1  0.598  0.054  0.793  1.0
  H  H25  1  0.611  0.975  0.293  1.0
  H  H26  1  0.112  0.480  0.294  1.0
  H  H27  1  0.112  0.471  0.793  1.0
  C  C28  1  0.003  0.504  0.766  1.0
  C  C29  1  0.500  0.005  0.267  1.0
  C  C30  1  0.497  0.002  0.767  1.0
  C  C31  1  1.000  0.505  0.266  1.0
  I  I32  1  0.000  0.001  0.747  1.0
  I  I33  1  0.500  0.502  0.247  1.0
  I  I34  1  0.001  0.001  0.247  1.0
  I  I35  1  0.501  0.499  0.746  1.0
  I  I36  1  0.746  0.242  0.992  1.0
  I  I37  1  0.249  0.749  0.495  1.0
  I  I38  1  0.239  0.245  0.994  1.0
  I  I39  1  0.748  0.755  0.495  1.0
  I  I40  1  0.251  0.748  0.995  1.0
  I  I41  1  0.754  0.254  0.491  1.0
  I  I42  1  0.746  0.738  0.993  1.0
  I  I43  1  0.255  0.248  0.492  1.0
  N  N44  1  0.999  0.502  0.647  1.0
  N  N45  1  0.499  0.002  0.148  1.0
  N  N46  1  0.499  0.998  0.648  1.0
  N  N47  1  0.003  0.504  0.147  1.0
[/CIF]
.
The compound described by CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure consists of four methylammonium molecules inside a SnI3 framework. In the SnI3 framework, there are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sn site, Sn(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Sn site, Sn(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Sn site, Sn(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Sn(1) and one Sn(3) atom. In the second I site, I(3) is bonded in a linear geometry to one Sn(1) and one Sn(3) atom. In the third I site, I(5) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the fourth I site, I(7) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the fifth I site, I(2) is bonded in a linear geometry to one Sn(2) and one Sn(4) atom. In the sixth I site, I(9) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the seventh I site, I(4) is bonded in a linear geometry to one Sn(2) and one Sn(4) atom. In the eighth I site, I(11) is bonded in a linear geometry to one Sn(1) and one Sn(4) atom. In the ninth I site, I(6) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the tenth I site, I(8) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the eleventh I site, I(10) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Sn(2) and one Sn(3) atom. is represented by the CIF card [CIF]
data_SnH6CI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.058
_cell_length_c   12.557
_cell_angle_alpha   89.162
_cell_angle_beta   88.950
_cell_angle_gamma   89.492
_symmetry_Int_Tables_number   1
_cell_volume   1029.733
_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
  Sn  Sn0  1  1.000  0.000  0.990  1.0
  Sn  Sn1  1  0.499  0.498  0.490  1.0
  Sn  Sn2  1  0.998  0.003  0.490  1.0
  Sn  Sn3  1  0.500  0.501  0.990  1.0
  H  H4  1  0.922  0.422  0.296  1.0
  H  H5  1  0.966  0.615  0.293  1.0
  H  H6  1  0.035  0.402  0.117  1.0
  H  H7  1  0.081  0.579  0.117  1.0
  H  H8  1  0.903  0.535  0.114  1.0
  H  H9  1  0.419  0.926  0.299  1.0
  H  H10  1  0.472  0.116  0.294  1.0
  H  H11  1  0.523  0.897  0.121  1.0
  H  H12  1  0.578  0.071  0.113  1.0
  H  H13  1  0.399  0.034  0.117  1.0
  H  H14  1  0.491  0.889  0.798  1.0
  H  H15  1  0.401  0.067  0.795  1.0
  H  H16  1  0.586  0.935  0.618  1.0
  H  H17  1  0.509  0.103  0.614  1.0
  H  H18  1  0.403  0.954  0.618  1.0
  H  H19  1  0.919  0.427  0.798  1.0
  H  H20  1  0.977  0.616  0.794  1.0
  H  H21  1  0.020  0.397  0.618  1.0
  H  H22  1  0.078  0.571  0.612  1.0
  H  H23  1  0.898  0.538  0.619  1.0
  H  H24  1  0.598  0.054  0.793  1.0
  H  H25  1  0.611  0.975  0.293  1.0
  H  H26  1  0.112  0.480  0.294  1.0
  H  H27  1  0.112  0.471  0.793  1.0
  C  C28  1  0.003  0.504  0.766  1.0
  C  C29  1  0.500  0.005  0.267  1.0
  C  C30  1  0.497  0.002  0.767  1.0
  C  C31  1  1.000  0.505  0.266  1.0
  I  I32  1  0.000  0.001  0.747  1.0
  I  I33  1  0.500  0.502  0.247  1.0
  I  I34  1  0.001  0.001  0.247  1.0
  I  I35  1  0.501  0.499  0.746  1.0
  I  I36  1  0.746  0.242  0.992  1.0
  I  I37  1  0.249  0.749  0.495  1.0
  I  I38  1  0.239  0.245  0.994  1.0
  I  I39  1  0.748  0.755  0.495  1.0
  I  I40  1  0.251  0.748  0.995  1.0
  I  I41  1  0.754  0.254  0.491  1.0
  I  I42  1  0.746  0.738  0.993  1.0
  I  I43  1  0.255  0.248  0.492  1.0
  N  N44  1  0.999  0.502  0.647  1.0
  N  N45  1  0.499  0.002  0.148  1.0
  N  N46  1  0.499  0.998  0.648  1.0
  N  N47  1  0.003  0.504  0.147  1.0
[/CIF]
.