The compound described by Ce2S3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one S(1), three equivalent S(4), and three equivalent S(5) atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. In the second Ce site, Ce(2) is bonded to one S(2), three equivalent S(3), and three equivalent S(6) atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the fourth Ce site, Ce(4) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(3), and two equivalent Ce(4) atoms to form a mixture of corner, edge, and face-sharing SCe5 square pyramids. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(3), and two equivalent Ce(4) atoms to form a mixture of corner, edge, and face-sharing SCe5 square pyramids. In the third S site, S(3) is bonded to two equivalent Ce(4) and three equivalent Ce(2) atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ce(3) and three equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Ce(3), one Ce(4), and three equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ce(3), one Ce(4), and three equivalent Ce(2) atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.094
_cell_length_b   7.572
_cell_length_c   15.645
_cell_angle_alpha   89.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.039
_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  0.250  0.764  0.542  1.0
  Ce  Ce1  1  0.750  0.236  0.458  1.0
  Ce  Ce2  1  0.250  0.263  0.958  1.0
  Ce  Ce3  1  0.750  0.737  0.042  1.0
  Ce  Ce4  1  0.250  0.637  0.293  1.0
  Ce  Ce5  1  0.750  0.363  0.707  1.0
  Ce  Ce6  1  0.250  0.136  0.208  1.0
  Ce  Ce7  1  0.750  0.864  0.792  1.0
  S  S8  1  0.250  0.650  0.720  1.0
  S  S9  1  0.750  0.350  0.280  1.0
  S  S10  1  0.250  0.151  0.780  1.0
  S  S11  1  0.750  0.849  0.220  1.0
  S  S12  1  0.250  0.873  0.932  1.0
  S  S13  1  0.750  0.127  0.068  1.0
  S  S14  1  0.250  0.373  0.568  1.0
  S  S15  1  0.750  0.627  0.432  1.0
  S  S16  1  0.750  0.988  0.608  1.0
  S  S17  1  0.250  0.012  0.392  1.0
  S  S18  1  0.750  0.488  0.892  1.0
  S  S19  1  0.250  0.512  0.108  1.0
[/CIF]
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The compound described by Ce2S3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one S(1), three equivalent S(4), and three equivalent S(5) atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. In the second Ce site, Ce(2) is bonded to one S(2), three equivalent S(3), and three equivalent S(6) atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the fourth Ce site, Ce(4) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(3), and two equivalent Ce(4) atoms to form a mixture of corner, edge, and face-sharing SCe5 square pyramids. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(3), and two equivalent Ce(4) atoms to form a mixture of corner, edge, and face-sharing SCe5 square pyramids. In the third S site, S(3) is bonded to two equivalent Ce(4) and three equivalent Ce(2) atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ce(3) and three equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Ce(3), one Ce(4), and three equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ce(3), one Ce(4), and three equivalent Ce(2) atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.094
_cell_length_b   7.572
_cell_length_c   15.645
_cell_angle_alpha   89.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.039
_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  0.250  0.764  0.542  1.0
  Ce  Ce1  1  0.750  0.236  0.458  1.0
  Ce  Ce2  1  0.250  0.263  0.958  1.0
  Ce  Ce3  1  0.750  0.737  0.042  1.0
  Ce  Ce4  1  0.250  0.637  0.293  1.0
  Ce  Ce5  1  0.750  0.363  0.707  1.0
  Ce  Ce6  1  0.250  0.136  0.208  1.0
  Ce  Ce7  1  0.750  0.864  0.792  1.0
  S  S8  1  0.250  0.650  0.720  1.0
  S  S9  1  0.750  0.350  0.280  1.0
  S  S10  1  0.250  0.151  0.780  1.0
  S  S11  1  0.750  0.849  0.220  1.0
  S  S12  1  0.250  0.873  0.932  1.0
  S  S13  1  0.750  0.127  0.068  1.0
  S  S14  1  0.250  0.373  0.568  1.0
  S  S15  1  0.750  0.627  0.432  1.0
  S  S16  1  0.750  0.988  0.608  1.0
  S  S17  1  0.250  0.012  0.392  1.0
  S  S18  1  0.750  0.488  0.892  1.0
  S  S19  1  0.250  0.512  0.108  1.0
[/CIF]
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