The compound described by SrSnS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and three equivalent Sn(1) atoms to form distorted SSr2Sn3 trigonal bipyramids that share corners with three equivalent S(3)Sr4Sn square pyramids, corners with four equivalent S(1)Sr2Sn3 trigonal bipyramids, corners with six equivalent S(2)Sr3Sn2 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with two equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with three equivalent S(2)Sr3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Sr(1) and two equivalent Sn(1) atoms to form distorted SSr3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Sr4Sn square pyramids, corners with six equivalent S(1)Sr2Sn3 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with three equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with four equivalent S(2)Sr3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Sr(1) and one Sn(1) atom to form distorted SSr4Sn square pyramids that share corners with four equivalent S(3)Sr4Sn square pyramids, corners with three equivalent S(1)Sr2Sn3 trigonal bipyramids, corners with six equivalent S(2)Sr3Sn2 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with four equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with four equivalent S(2)Sr3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.893
_cell_length_b   8.307
_cell_length_c   14.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.369
_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
  Sr  Sr0  1  0.250  0.921  0.176  1.0
  Sr  Sr1  1  0.750  0.079  0.824  1.0
  Sr  Sr2  1  0.750  0.579  0.676  1.0
  Sr  Sr3  1  0.250  0.421  0.324  1.0
  Sn  Sn4  1  0.250  0.672  0.942  1.0
  Sn  Sn5  1  0.750  0.328  0.058  1.0
  Sn  Sn6  1  0.750  0.828  0.442  1.0
  Sn  Sn7  1  0.250  0.172  0.558  1.0
  S  S8  1  0.250  0.527  0.104  1.0
  S  S9  1  0.750  0.473  0.896  1.0
  S  S10  1  0.750  0.973  0.604  1.0
  S  S11  1  0.250  0.027  0.396  1.0
  S  S12  1  0.250  0.653  0.504  1.0
  S  S13  1  0.750  0.347  0.496  1.0
  S  S14  1  0.750  0.847  0.004  1.0
  S  S15  1  0.250  0.153  0.996  1.0
  S  S16  1  0.250  0.798  0.785  1.0
  S  S17  1  0.750  0.202  0.215  1.0
  S  S18  1  0.750  0.702  0.285  1.0
  S  S19  1  0.250  0.298  0.715  1.0
[/CIF]
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The compound described by SrSnS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and three equivalent Sn(1) atoms to form distorted SSr2Sn3 trigonal bipyramids that share corners with three equivalent S(3)Sr4Sn square pyramids, corners with four equivalent S(1)Sr2Sn3 trigonal bipyramids, corners with six equivalent S(2)Sr3Sn2 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with two equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with three equivalent S(2)Sr3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Sr(1) and two equivalent Sn(1) atoms to form distorted SSr3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Sr4Sn square pyramids, corners with six equivalent S(1)Sr2Sn3 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with three equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with four equivalent S(2)Sr3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Sr(1) and one Sn(1) atom to form distorted SSr4Sn square pyramids that share corners with four equivalent S(3)Sr4Sn square pyramids, corners with three equivalent S(1)Sr2Sn3 trigonal bipyramids, corners with six equivalent S(2)Sr3Sn2 trigonal bipyramids, edges with four equivalent S(3)Sr4Sn square pyramids, edges with four equivalent S(1)Sr2Sn3 trigonal bipyramids, and edges with four equivalent S(2)Sr3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.893
_cell_length_b   8.307
_cell_length_c   14.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.369
_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
  Sr  Sr0  1  0.250  0.921  0.176  1.0
  Sr  Sr1  1  0.750  0.079  0.824  1.0
  Sr  Sr2  1  0.750  0.579  0.676  1.0
  Sr  Sr3  1  0.250  0.421  0.324  1.0
  Sn  Sn4  1  0.250  0.672  0.942  1.0
  Sn  Sn5  1  0.750  0.328  0.058  1.0
  Sn  Sn6  1  0.750  0.828  0.442  1.0
  Sn  Sn7  1  0.250  0.172  0.558  1.0
  S  S8  1  0.250  0.527  0.104  1.0
  S  S9  1  0.750  0.473  0.896  1.0
  S  S10  1  0.750  0.973  0.604  1.0
  S  S11  1  0.250  0.027  0.396  1.0
  S  S12  1  0.250  0.653  0.504  1.0
  S  S13  1  0.750  0.347  0.496  1.0
  S  S14  1  0.750  0.847  0.004  1.0
  S  S15  1  0.250  0.153  0.996  1.0
  S  S16  1  0.250  0.798  0.785  1.0
  S  S17  1  0.750  0.202  0.215  1.0
  S  S18  1  0.750  0.702  0.285  1.0
  S  S19  1  0.250  0.298  0.715  1.0
[/CIF]
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