The compound described by Ce2ZrS5 crystallizes in the orthorhombic Pnma space group. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ce(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SCe4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of corner, face, and edge-sharing SCe4Zr square pyramids. In the fourth S site, S(4) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of distorted corner, face, and edge-sharing SCe4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Ce2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.413
_cell_length_b   8.088
_cell_length_c   11.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   694.951
_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
  Ce  Ce0  1  0.546  0.500  0.326  1.0
  Ce  Ce1  1  0.954  1.000  0.826  1.0
  Ce  Ce2  1  0.454  0.000  0.674  1.0
  Ce  Ce3  1  0.046  0.500  0.174  1.0
  Ce  Ce4  1  0.454  0.500  0.674  1.0
  Ce  Ce5  1  0.046  0.000  0.174  1.0
  Ce  Ce6  1  0.546  1.000  0.326  1.0
  Ce  Ce7  1  0.954  0.500  0.826  1.0
  Zr  Zr8  1  0.074  0.750  0.492  1.0
  Zr  Zr9  1  0.426  0.750  0.992  1.0
  Zr  Zr10  1  0.926  0.250  0.508  1.0
  Zr  Zr11  1  0.574  0.250  0.008  1.0
  S  S12  1  0.829  0.965  0.581  1.0
  S  S13  1  0.671  0.535  0.081  1.0
  S  S14  1  0.171  0.465  0.419  1.0
  S  S15  1  0.329  0.035  0.919  1.0
  S  S16  1  0.171  0.035  0.419  1.0
  S  S17  1  0.329  0.465  0.919  1.0
  S  S18  1  0.829  0.535  0.581  1.0
  S  S19  1  0.671  0.965  0.081  1.0
  S  S20  1  0.851  0.750  0.312  1.0
  S  S21  1  0.649  0.750  0.812  1.0
  S  S22  1  0.149  0.250  0.688  1.0
  S  S23  1  0.351  0.250  0.188  1.0
  S  S24  1  0.445  0.750  0.496  1.0
  S  S25  1  0.055  0.750  0.996  1.0
  S  S26  1  0.555  0.250  0.504  1.0
  S  S27  1  0.945  0.250  0.004  1.0
  S  S28  1  0.170  0.750  0.707  1.0
  S  S29  1  0.330  0.750  0.207  1.0
  S  S30  1  0.830  0.250  0.293  1.0
  S  S31  1  0.670  0.250  0.793  1.0
[/CIF]
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The compound described by Ce2ZrS5 crystallizes in the orthorhombic Pnma space group. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ce(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SCe4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of corner, face, and edge-sharing SCe4Zr square pyramids. In the fourth S site, S(4) is bonded to four equivalent Ce(1) and one Zr(1) atom to form a mixture of distorted corner, face, and edge-sharing SCe4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Ce2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.413
_cell_length_b   8.088
_cell_length_c   11.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   694.951
_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
  Ce  Ce0  1  0.546  0.500  0.326  1.0
  Ce  Ce1  1  0.954  1.000  0.826  1.0
  Ce  Ce2  1  0.454  0.000  0.674  1.0
  Ce  Ce3  1  0.046  0.500  0.174  1.0
  Ce  Ce4  1  0.454  0.500  0.674  1.0
  Ce  Ce5  1  0.046  0.000  0.174  1.0
  Ce  Ce6  1  0.546  1.000  0.326  1.0
  Ce  Ce7  1  0.954  0.500  0.826  1.0
  Zr  Zr8  1  0.074  0.750  0.492  1.0
  Zr  Zr9  1  0.426  0.750  0.992  1.0
  Zr  Zr10  1  0.926  0.250  0.508  1.0
  Zr  Zr11  1  0.574  0.250  0.008  1.0
  S  S12  1  0.829  0.965  0.581  1.0
  S  S13  1  0.671  0.535  0.081  1.0
  S  S14  1  0.171  0.465  0.419  1.0
  S  S15  1  0.329  0.035  0.919  1.0
  S  S16  1  0.171  0.035  0.419  1.0
  S  S17  1  0.329  0.465  0.919  1.0
  S  S18  1  0.829  0.535  0.581  1.0
  S  S19  1  0.671  0.965  0.081  1.0
  S  S20  1  0.851  0.750  0.312  1.0
  S  S21  1  0.649  0.750  0.812  1.0
  S  S22  1  0.149  0.250  0.688  1.0
  S  S23  1  0.351  0.250  0.188  1.0
  S  S24  1  0.445  0.750  0.496  1.0
  S  S25  1  0.055  0.750  0.996  1.0
  S  S26  1  0.555  0.250  0.504  1.0
  S  S27  1  0.945  0.250  0.004  1.0
  S  S28  1  0.170  0.750  0.707  1.0
  S  S29  1  0.330  0.750  0.207  1.0
  S  S30  1  0.830  0.250  0.293  1.0
  S  S31  1  0.670  0.250  0.793  1.0
[/CIF]
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