The material structure described by BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(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 20-22°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing SBa3Zr2 square pyramids. is represented by the CIF card [CIF]
data_BaZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.064
_cell_length_b   7.134
_cell_length_c   10.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.057
_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
  Ba  Ba0  1  0.009  0.043  0.250  1.0
  Ba  Ba1  1  0.509  0.457  0.750  1.0
  Ba  Ba2  1  0.491  0.543  0.250  1.0
  Ba  Ba3  1  0.991  0.957  0.750  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.000  0.500  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.500  1.0
  S  S8  1  0.561  0.994  0.250  1.0
  S  S9  1  0.061  0.506  0.750  1.0
  S  S10  1  0.939  0.494  0.250  1.0
  S  S11  1  0.439  0.006  0.750  1.0
  S  S12  1  0.787  0.213  0.968  1.0
  S  S13  1  0.287  0.287  0.032  1.0
  S  S14  1  0.713  0.713  0.532  1.0
  S  S15  1  0.213  0.787  0.468  1.0
  S  S16  1  0.213  0.787  0.032  1.0
  S  S17  1  0.713  0.713  0.968  1.0
  S  S18  1  0.287  0.287  0.468  1.0
  S  S19  1  0.787  0.213  0.532  1.0
[/CIF]
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The material structure described by BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(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 20-22°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing SBa3Zr2 square pyramids. is represented by the CIF card [CIF]
data_BaZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.064
_cell_length_b   7.134
_cell_length_c   10.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.057
_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
  Ba  Ba0  1  0.009  0.043  0.250  1.0
  Ba  Ba1  1  0.509  0.457  0.750  1.0
  Ba  Ba2  1  0.491  0.543  0.250  1.0
  Ba  Ba3  1  0.991  0.957  0.750  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.000  0.500  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.500  1.0
  S  S8  1  0.561  0.994  0.250  1.0
  S  S9  1  0.061  0.506  0.750  1.0
  S  S10  1  0.939  0.494  0.250  1.0
  S  S11  1  0.439  0.006  0.750  1.0
  S  S12  1  0.787  0.213  0.968  1.0
  S  S13  1  0.287  0.287  0.032  1.0
  S  S14  1  0.713  0.713  0.532  1.0
  S  S15  1  0.213  0.787  0.468  1.0
  S  S16  1  0.213  0.787  0.032  1.0
  S  S17  1  0.713  0.713  0.968  1.0
  S  S18  1  0.287  0.287  0.468  1.0
  S  S19  1  0.787  0.213  0.532  1.0
[/CIF]
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