The structure described by EuZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Eu(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 37-39°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SEu2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Eu(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_EuZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.565
_cell_length_b   7.154
_cell_length_c   9.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   453.979
_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
  Eu  Eu0  1  0.465  0.597  0.250  1.0
  Eu  Eu1  1  0.035  0.097  0.250  1.0
  Eu  Eu2  1  0.535  0.403  0.750  1.0
  Eu  Eu3  1  0.965  0.903  0.750  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.881  0.472  0.250  1.0
  S  S9  1  0.619  0.972  0.250  1.0
  S  S10  1  0.119  0.528  0.750  1.0
  S  S11  1  0.381  0.028  0.750  1.0
  S  S12  1  0.680  0.690  0.941  1.0
  S  S13  1  0.820  0.190  0.559  1.0
  S  S14  1  0.320  0.310  0.441  1.0
  S  S15  1  0.180  0.810  0.059  1.0
  S  S16  1  0.320  0.310  0.059  1.0
  S  S17  1  0.180  0.810  0.441  1.0
  S  S18  1  0.680  0.690  0.559  1.0
  S  S19  1  0.820  0.190  0.941  1.0
[/CIF]
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The structure described by EuZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Eu(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 37-39°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SEu2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Eu(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_EuZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.565
_cell_length_b   7.154
_cell_length_c   9.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   453.979
_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
  Eu  Eu0  1  0.465  0.597  0.250  1.0
  Eu  Eu1  1  0.035  0.097  0.250  1.0
  Eu  Eu2  1  0.535  0.403  0.750  1.0
  Eu  Eu3  1  0.965  0.903  0.750  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.881  0.472  0.250  1.0
  S  S9  1  0.619  0.972  0.250  1.0
  S  S10  1  0.119  0.528  0.750  1.0
  S  S11  1  0.381  0.028  0.750  1.0
  S  S12  1  0.680  0.690  0.941  1.0
  S  S13  1  0.820  0.190  0.559  1.0
  S  S14  1  0.320  0.310  0.441  1.0
  S  S15  1  0.180  0.810  0.059  1.0
  S  S16  1  0.320  0.310  0.059  1.0
  S  S17  1  0.180  0.810  0.441  1.0
  S  S18  1  0.680  0.690  0.559  1.0
  S  S19  1  0.820  0.190  0.941  1.0
[/CIF]
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