The material structure described by Sr2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), four equivalent Sr(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), and two equivalent Zn(1) atoms. In the third S site, S(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 54-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   8.532
_cell_length_c   16.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.474
_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  0.750  0.241  0.542  1.0
  Sr  Sr1  1  0.250  0.759  0.458  1.0
  Sr  Sr2  1  0.250  0.259  0.042  1.0
  Sr  Sr3  1  0.750  0.741  0.958  1.0
  Sr  Sr4  1  0.250  0.420  0.785  1.0
  Sr  Sr5  1  0.750  0.580  0.215  1.0
  Sr  Sr6  1  0.750  0.080  0.285  1.0
  Sr  Sr7  1  0.250  0.920  0.715  1.0
  Zn  Zn8  1  0.750  0.127  0.867  1.0
  Zn  Zn9  1  0.250  0.873  0.133  1.0
  Zn  Zn10  1  0.250  0.373  0.367  1.0
  Zn  Zn11  1  0.750  0.627  0.633  1.0
  S  S12  1  0.750  0.181  0.726  1.0
  S  S13  1  0.250  0.819  0.274  1.0
  S  S14  1  0.250  0.319  0.226  1.0
  S  S15  1  0.750  0.681  0.774  1.0
  S  S16  1  0.250  0.491  0.599  1.0
  S  S17  1  0.750  0.509  0.401  1.0
  S  S18  1  0.750  0.009  0.099  1.0
  S  S19  1  0.250  0.991  0.901  1.0
  S  S20  1  0.750  0.374  0.928  1.0
  S  S21  1  0.250  0.626  0.072  1.0
  S  S22  1  0.250  0.126  0.428  1.0
  S  S23  1  0.750  0.874  0.572  1.0
[/CIF]
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The material structure described by Sr2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), four equivalent Sr(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), and two equivalent Zn(1) atoms. In the third S site, S(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 54-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   8.532
_cell_length_c   16.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.474
_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  0.750  0.241  0.542  1.0
  Sr  Sr1  1  0.250  0.759  0.458  1.0
  Sr  Sr2  1  0.250  0.259  0.042  1.0
  Sr  Sr3  1  0.750  0.741  0.958  1.0
  Sr  Sr4  1  0.250  0.420  0.785  1.0
  Sr  Sr5  1  0.750  0.580  0.215  1.0
  Sr  Sr6  1  0.750  0.080  0.285  1.0
  Sr  Sr7  1  0.250  0.920  0.715  1.0
  Zn  Zn8  1  0.750  0.127  0.867  1.0
  Zn  Zn9  1  0.250  0.873  0.133  1.0
  Zn  Zn10  1  0.250  0.373  0.367  1.0
  Zn  Zn11  1  0.750  0.627  0.633  1.0
  S  S12  1  0.750  0.181  0.726  1.0
  S  S13  1  0.250  0.819  0.274  1.0
  S  S14  1  0.250  0.319  0.226  1.0
  S  S15  1  0.750  0.681  0.774  1.0
  S  S16  1  0.250  0.491  0.599  1.0
  S  S17  1  0.750  0.509  0.401  1.0
  S  S18  1  0.750  0.009  0.099  1.0
  S  S19  1  0.250  0.991  0.901  1.0
  S  S20  1  0.750  0.374  0.928  1.0
  S  S21  1  0.250  0.626  0.072  1.0
  S  S22  1  0.250  0.126  0.428  1.0
  S  S23  1  0.750  0.874  0.572  1.0
[/CIF]
.