The material described by Ce3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 7-coordinate geometry to two equivalent C(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one C(1), one Cl(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to one C(1), one Cl(1), one Cl(5), two equivalent Cl(2), and two equivalent Cl(4) atoms. C(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form CCe4 tetrahedra that share corners with three equivalent Cl(2)Ce4 tetrahedra, corners with four equivalent Cl(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent Cl(2)Ce4 tetrahedra, corners with four equivalent C(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. In the second Cl site, Cl(2) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form ClCe4 tetrahedra that share corners with three equivalent C(1)Ce4 tetrahedra, corners with three equivalent Cl(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(3) atoms. In the fifth Cl site, Cl(5) is bonded in a trigonal non-coplanar geometry to one Ce(3) and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3CCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.246
_cell_length_b   8.246
_cell_length_c   15.858
_cell_angle_alpha   83.623
_cell_angle_beta   83.600
_cell_angle_gamma   63.788
_symmetry_Int_Tables_number   1
_cell_volume   959.069
_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  0.998  0.286  0.046  1.0
  Ce  Ce1  1  0.002  0.714  0.954  1.0
  Ce  Ce2  1  0.909  0.655  0.202  1.0
  Ce  Ce3  1  0.541  0.715  0.062  1.0
  Ce  Ce4  1  0.286  0.998  0.546  1.0
  Ce  Ce5  1  0.091  0.345  0.798  1.0
  Ce  Ce6  1  0.459  0.285  0.938  1.0
  Ce  Ce7  1  0.714  0.002  0.454  1.0
  Ce  Ce8  1  0.285  0.460  0.438  1.0
  Ce  Ce9  1  0.345  0.091  0.298  1.0
  Ce  Ce10  1  0.715  0.540  0.562  1.0
  Ce  Ce11  1  0.655  0.909  0.702  1.0
  C  C12  1  0.152  0.389  0.930  1.0
  C  C13  1  0.389  0.151  0.430  1.0
  C  C14  1  0.611  0.849  0.570  1.0
  C  C15  1  0.848  0.611  0.070  1.0
  Cl  Cl16  1  0.101  0.850  0.099  1.0
  Cl  Cl17  1  0.100  0.379  0.595  1.0
  Cl  Cl18  1  0.850  0.101  0.599  1.0
  Cl  Cl19  1  0.015  0.720  0.765  1.0
  Cl  Cl20  1  0.985  0.280  0.235  1.0
  Cl  Cl21  1  0.380  0.655  0.919  1.0
  Cl  Cl22  1  0.620  0.345  0.081  1.0
  Cl  Cl23  1  0.464  0.283  0.757  1.0
  Cl  Cl24  1  0.280  0.985  0.735  1.0
  Cl  Cl25  1  0.379  0.100  0.095  1.0
  Cl  Cl26  1  0.345  0.620  0.582  1.0
  Cl  Cl27  1  0.720  0.015  0.265  1.0
  Cl  Cl28  1  0.655  0.380  0.418  1.0
  Cl  Cl29  1  0.717  0.536  0.743  1.0
  Cl  Cl30  1  0.536  0.717  0.243  1.0
  Cl  Cl31  1  0.621  0.900  0.905  1.0
  Cl  Cl32  1  0.899  0.150  0.901  1.0
  Cl  Cl33  1  0.900  0.621  0.405  1.0
  Cl  Cl34  1  0.283  0.464  0.257  1.0
  Cl  Cl35  1  0.150  0.899  0.401  1.0
[/CIF]
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The material described by Ce3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 7-coordinate geometry to two equivalent C(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one C(1), one Cl(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to one C(1), one Cl(1), one Cl(5), two equivalent Cl(2), and two equivalent Cl(4) atoms. C(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form CCe4 tetrahedra that share corners with three equivalent Cl(2)Ce4 tetrahedra, corners with four equivalent Cl(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent Cl(2)Ce4 tetrahedra, corners with four equivalent C(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. In the second Cl site, Cl(2) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form ClCe4 tetrahedra that share corners with three equivalent C(1)Ce4 tetrahedra, corners with three equivalent Cl(1)Ce4 tetrahedra,  an edgeedge with one C(1)Ce4 tetrahedra,  an edgeedge with one Cl(1)Ce4 tetrahedra, and  an edgeedge with one Cl(2)Ce4 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(3) atoms. In the fifth Cl site, Cl(5) is bonded in a trigonal non-coplanar geometry to one Ce(3) and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3CCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.246
_cell_length_b   8.246
_cell_length_c   15.858
_cell_angle_alpha   83.623
_cell_angle_beta   83.600
_cell_angle_gamma   63.788
_symmetry_Int_Tables_number   1
_cell_volume   959.069
_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  0.998  0.286  0.046  1.0
  Ce  Ce1  1  0.002  0.714  0.954  1.0
  Ce  Ce2  1  0.909  0.655  0.202  1.0
  Ce  Ce3  1  0.541  0.715  0.062  1.0
  Ce  Ce4  1  0.286  0.998  0.546  1.0
  Ce  Ce5  1  0.091  0.345  0.798  1.0
  Ce  Ce6  1  0.459  0.285  0.938  1.0
  Ce  Ce7  1  0.714  0.002  0.454  1.0
  Ce  Ce8  1  0.285  0.460  0.438  1.0
  Ce  Ce9  1  0.345  0.091  0.298  1.0
  Ce  Ce10  1  0.715  0.540  0.562  1.0
  Ce  Ce11  1  0.655  0.909  0.702  1.0
  C  C12  1  0.152  0.389  0.930  1.0
  C  C13  1  0.389  0.151  0.430  1.0
  C  C14  1  0.611  0.849  0.570  1.0
  C  C15  1  0.848  0.611  0.070  1.0
  Cl  Cl16  1  0.101  0.850  0.099  1.0
  Cl  Cl17  1  0.100  0.379  0.595  1.0
  Cl  Cl18  1  0.850  0.101  0.599  1.0
  Cl  Cl19  1  0.015  0.720  0.765  1.0
  Cl  Cl20  1  0.985  0.280  0.235  1.0
  Cl  Cl21  1  0.380  0.655  0.919  1.0
  Cl  Cl22  1  0.620  0.345  0.081  1.0
  Cl  Cl23  1  0.464  0.283  0.757  1.0
  Cl  Cl24  1  0.280  0.985  0.735  1.0
  Cl  Cl25  1  0.379  0.100  0.095  1.0
  Cl  Cl26  1  0.345  0.620  0.582  1.0
  Cl  Cl27  1  0.720  0.015  0.265  1.0
  Cl  Cl28  1  0.655  0.380  0.418  1.0
  Cl  Cl29  1  0.717  0.536  0.743  1.0
  Cl  Cl30  1  0.536  0.717  0.243  1.0
  Cl  Cl31  1  0.621  0.900  0.905  1.0
  Cl  Cl32  1  0.899  0.150  0.901  1.0
  Cl  Cl33  1  0.900  0.621  0.405  1.0
  Cl  Cl34  1  0.283  0.464  0.257  1.0
  Cl  Cl35  1  0.150  0.899  0.401  1.0
[/CIF]
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