The material structure described by SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two 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   6.762
_cell_length_b   7.159
_cell_length_c   9.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.616
_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  0.475  0.080  0.250  1.0
  Sr  Sr1  1  0.975  0.420  0.750  1.0
  Sr  Sr2  1  0.025  0.580  0.250  1.0
  Sr  Sr3  1  0.525  0.920  0.750  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.000  1.0
  Zr  Zr6  1  0.500  0.500  0.500  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.402  0.520  0.750  1.0
  S  S9  1  0.902  0.980  0.250  1.0
  S  S10  1  0.098  0.020  0.750  1.0
  S  S11  1  0.598  0.480  0.250  1.0
  S  S12  1  0.192  0.303  0.050  1.0
  S  S13  1  0.692  0.197  0.950  1.0
  S  S14  1  0.308  0.803  0.450  1.0
  S  S15  1  0.808  0.697  0.550  1.0
  S  S16  1  0.192  0.303  0.450  1.0
  S  S17  1  0.692  0.197  0.550  1.0
  S  S18  1  0.308  0.803  0.050  1.0
  S  S19  1  0.808  0.697  0.950  1.0
[/CIF]
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The material structure described by SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two 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   6.762
_cell_length_b   7.159
_cell_length_c   9.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.616
_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  0.475  0.080  0.250  1.0
  Sr  Sr1  1  0.975  0.420  0.750  1.0
  Sr  Sr2  1  0.025  0.580  0.250  1.0
  Sr  Sr3  1  0.525  0.920  0.750  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.000  1.0
  Zr  Zr6  1  0.500  0.500  0.500  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.402  0.520  0.750  1.0
  S  S9  1  0.902  0.980  0.250  1.0
  S  S10  1  0.098  0.020  0.750  1.0
  S  S11  1  0.598  0.480  0.250  1.0
  S  S12  1  0.192  0.303  0.050  1.0
  S  S13  1  0.692  0.197  0.950  1.0
  S  S14  1  0.308  0.803  0.450  1.0
  S  S15  1  0.808  0.697  0.550  1.0
  S  S16  1  0.192  0.303  0.450  1.0
  S  S17  1  0.692  0.197  0.550  1.0
  S  S18  1  0.308  0.803  0.050  1.0
  S  S19  1  0.808  0.697  0.950  1.0
[/CIF]
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