The structure described by SrZrS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. Zr(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form edge-sharing ZrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Sr(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SSr4Zr square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   8.587
_cell_length_c   13.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   461.535
_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  0.566  0.679  1.0
  Sr  Sr1  1  0.750  0.434  0.321  1.0
  Sr  Sr2  1  0.250  0.066  0.821  1.0
  Sr  Sr3  1  0.750  0.934  0.179  1.0
  Zr  Zr4  1  0.750  0.172  0.557  1.0
  Zr  Zr5  1  0.750  0.672  0.943  1.0
  Zr  Zr6  1  0.250  0.328  0.057  1.0
  Zr  Zr7  1  0.250  0.828  0.443  1.0
  S  S8  1  0.750  0.164  0.986  1.0
  S  S9  1  0.250  0.707  0.284  1.0
  S  S10  1  0.250  0.985  0.606  1.0
  S  S11  1  0.250  0.485  0.894  1.0
  S  S12  1  0.250  0.836  0.014  1.0
  S  S13  1  0.750  0.515  0.106  1.0
  S  S14  1  0.750  0.664  0.514  1.0
  S  S15  1  0.250  0.207  0.216  1.0
  S  S16  1  0.750  0.793  0.784  1.0
  S  S17  1  0.750  0.293  0.716  1.0
  S  S18  1  0.250  0.336  0.486  1.0
  S  S19  1  0.750  0.015  0.394  1.0
[/CIF]
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The structure described by SrZrS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. Zr(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form edge-sharing ZrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Sr(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SSr4Zr square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   8.587
_cell_length_c   13.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   461.535
_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  0.566  0.679  1.0
  Sr  Sr1  1  0.750  0.434  0.321  1.0
  Sr  Sr2  1  0.250  0.066  0.821  1.0
  Sr  Sr3  1  0.750  0.934  0.179  1.0
  Zr  Zr4  1  0.750  0.172  0.557  1.0
  Zr  Zr5  1  0.750  0.672  0.943  1.0
  Zr  Zr6  1  0.250  0.328  0.057  1.0
  Zr  Zr7  1  0.250  0.828  0.443  1.0
  S  S8  1  0.750  0.164  0.986  1.0
  S  S9  1  0.250  0.707  0.284  1.0
  S  S10  1  0.250  0.985  0.606  1.0
  S  S11  1  0.250  0.485  0.894  1.0
  S  S12  1  0.250  0.836  0.014  1.0
  S  S13  1  0.750  0.515  0.106  1.0
  S  S14  1  0.750  0.664  0.514  1.0
  S  S15  1  0.250  0.207  0.216  1.0
  S  S16  1  0.750  0.793  0.784  1.0
  S  S17  1  0.750  0.293  0.716  1.0
  S  S18  1  0.250  0.336  0.486  1.0
  S  S19  1  0.750  0.015  0.394  1.0
[/CIF]
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