The crystal structure described by CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.588
_cell_length_b   7.082
_cell_length_c   9.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   450.796
_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
  Ca  Ca0  1  0.033  0.093  0.250  1.0
  Ca  Ca1  1  0.533  0.407  0.750  1.0
  Ca  Ca2  1  0.467  0.593  0.250  1.0
  Ca  Ca3  1  0.967  0.907  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  0.817  0.191  0.564  1.0
  S  S9  1  0.317  0.309  0.436  1.0
  S  S10  1  0.683  0.691  0.936  1.0
  S  S11  1  0.183  0.809  0.064  1.0
  S  S12  1  0.183  0.809  0.436  1.0
  S  S13  1  0.683  0.691  0.564  1.0
  S  S14  1  0.317  0.309  0.064  1.0
  S  S15  1  0.817  0.191  0.936  1.0
  S  S16  1  0.625  0.966  0.250  1.0
  S  S17  1  0.125  0.534  0.750  1.0
  S  S18  1  0.875  0.466  0.250  1.0
  S  S19  1  0.375  0.034  0.750  1.0
[/CIF]
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The crystal structure described by CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.588
_cell_length_b   7.082
_cell_length_c   9.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   450.796
_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
  Ca  Ca0  1  0.033  0.093  0.250  1.0
  Ca  Ca1  1  0.533  0.407  0.750  1.0
  Ca  Ca2  1  0.467  0.593  0.250  1.0
  Ca  Ca3  1  0.967  0.907  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  0.817  0.191  0.564  1.0
  S  S9  1  0.317  0.309  0.436  1.0
  S  S10  1  0.683  0.691  0.936  1.0
  S  S11  1  0.183  0.809  0.064  1.0
  S  S12  1  0.183  0.809  0.436  1.0
  S  S13  1  0.683  0.691  0.564  1.0
  S  S14  1  0.317  0.309  0.064  1.0
  S  S15  1  0.817  0.191  0.936  1.0
  S  S16  1  0.625  0.966  0.250  1.0
  S  S17  1  0.125  0.534  0.750  1.0
  S  S18  1  0.875  0.466  0.250  1.0
  S  S19  1  0.375  0.034  0.750  1.0
[/CIF]
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