The material described by Sn5C8N2Se10O crystallizes in the tetragonal I-4 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted tetrahedral geometry to four equivalent Se(1) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), one Se(3), and one O(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(1), one N(1), and one Se(1) atom. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one Se(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to four equivalent C(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to four equivalent C(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in an L-shaped geometry to two equivalent Sn(2) atoms. In the second Se site, Se(1) is bonded in a distorted bent 150 degrees geometry to one Sn(1), one Sn(2), and one C(1) atom. In the third Se site, Se(2) is bonded in a distorted bent 120 degrees geometry to one Sn(2) and one C(2) atom. O(1) is bonded in a tetrahedral geometry to four equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn5C8Se10N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.262
_cell_length_b   10.262
_cell_length_c   10.262
_cell_angle_alpha   125.701
_cell_angle_beta   125.701
_cell_angle_gamma   80.381
_symmetry_Int_Tables_number   1
_cell_volume   687.526
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Sn  Sn1  1  0.854  0.721  0.772  1.0
  Sn  Sn2  1  0.949  0.082  0.228  1.0
  Sn  Sn3  1  0.918  0.146  0.867  1.0
  Sn  Sn4  1  0.279  0.051  0.133  1.0
  C  C5  1  0.343  0.413  0.924  1.0
  C  C6  1  0.489  0.419  0.076  1.0
  C  C7  1  0.581  0.657  0.070  1.0
  C  C8  1  0.587  0.511  0.930  1.0
  C  C9  1  0.195  0.727  0.595  1.0
  C  C10  1  0.132  0.599  0.405  1.0
  C  C11  1  0.401  0.805  0.532  1.0
  C  C12  1  0.273  0.868  0.468  1.0
  Se  Se13  1  0.656  0.411  0.285  1.0
  Se  Se14  1  0.126  0.372  0.715  1.0
  Se  Se15  1  0.628  0.344  0.755  1.0
  Se  Se16  1  0.589  0.874  0.245  1.0
  Se  Se17  1  0.176  0.745  0.774  1.0
  Se  Se18  1  0.970  0.401  0.226  1.0
  Se  Se19  1  0.599  0.824  0.569  1.0
  Se  Se20  1  0.255  0.030  0.431  1.0
  Se  Se21  1  0.779  0.779  0.000  1.0
  Se  Se22  1  0.221  0.221  0.000  1.0
  N  N23  1  0.500  0.500  0.000  1.0
  N  N24  1  0.250  0.750  0.500  1.0
  O  O25  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Sn5C8N2Se10O crystallizes in the tetragonal I-4 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted tetrahedral geometry to four equivalent Se(1) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), one Se(3), and one O(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(1), one N(1), and one Se(1) atom. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one Se(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to four equivalent C(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to four equivalent C(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in an L-shaped geometry to two equivalent Sn(2) atoms. In the second Se site, Se(1) is bonded in a distorted bent 150 degrees geometry to one Sn(1), one Sn(2), and one C(1) atom. In the third Se site, Se(2) is bonded in a distorted bent 120 degrees geometry to one Sn(2) and one C(2) atom. O(1) is bonded in a tetrahedral geometry to four equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn5C8Se10N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.262
_cell_length_b   10.262
_cell_length_c   10.262
_cell_angle_alpha   125.701
_cell_angle_beta   125.701
_cell_angle_gamma   80.381
_symmetry_Int_Tables_number   1
_cell_volume   687.526
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Sn  Sn1  1  0.854  0.721  0.772  1.0
  Sn  Sn2  1  0.949  0.082  0.228  1.0
  Sn  Sn3  1  0.918  0.146  0.867  1.0
  Sn  Sn4  1  0.279  0.051  0.133  1.0
  C  C5  1  0.343  0.413  0.924  1.0
  C  C6  1  0.489  0.419  0.076  1.0
  C  C7  1  0.581  0.657  0.070  1.0
  C  C8  1  0.587  0.511  0.930  1.0
  C  C9  1  0.195  0.727  0.595  1.0
  C  C10  1  0.132  0.599  0.405  1.0
  C  C11  1  0.401  0.805  0.532  1.0
  C  C12  1  0.273  0.868  0.468  1.0
  Se  Se13  1  0.656  0.411  0.285  1.0
  Se  Se14  1  0.126  0.372  0.715  1.0
  Se  Se15  1  0.628  0.344  0.755  1.0
  Se  Se16  1  0.589  0.874  0.245  1.0
  Se  Se17  1  0.176  0.745  0.774  1.0
  Se  Se18  1  0.970  0.401  0.226  1.0
  Se  Se19  1  0.599  0.824  0.569  1.0
  Se  Se20  1  0.255  0.030  0.431  1.0
  Se  Se21  1  0.779  0.779  0.000  1.0
  Se  Se22  1  0.221  0.221  0.000  1.0
  N  N23  1  0.500  0.500  0.000  1.0
  N  N24  1  0.250  0.750  0.500  1.0
  O  O25  1  0.000  0.000  0.000  1.0
[/CIF]
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