The material structure described by Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 10-coordinate geometry to two equivalent C(1), two equivalent C(2), two equivalent C(5), three equivalent C(4), and one Br(3) atom. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one C(5), one C(6), two equivalent C(1), two equivalent C(4), and two equivalent Br(1) atoms. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one C(2), four equivalent C(3), one Br(2), and two equivalent Br(3) atoms. In the fourth Ce site, Ce(4) is bonded in a 8-coordinate geometry to one C(3), two equivalent C(2), two equivalent C(5), one Br(1), and two equivalent Br(2) atoms. In the fifth Ce site, Ce(5) is bonded in a 8-coordinate geometry to one C(1), four equivalent C(6), one Br(1), and two equivalent Br(3) atoms. There are six inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ce(5), two equivalent Ce(1), two equivalent Ce(2), and one C(4) atom. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Ce(3), two equivalent Ce(1), two equivalent Ce(4), and one C(5) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Ce(4), four equivalent Ce(3), and one C(3) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Ce(2), three equivalent Ce(1), and one C(1) atom. In the fifth C site, C(5) is bonded to one Ce(2), two equivalent Ce(1), two equivalent Ce(4), and one C(2) atom to form distorted CCe5C octahedra that share corners with two equivalent Br(3)Ce5 square pyramids and edges with two equivalent C(5)Ce5C octahedra. In the sixth C site, C(6) is bonded in a 6-coordinate geometry to one Ce(2), four equivalent Ce(5), and one C(6) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Ce(4), one Ce(5), and two equivalent Ce(2) atoms. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Ce(3) and two equivalent Ce(4) atoms. In the third Br site, Br(3) is bonded to one Ce(1), two equivalent Ce(3), and two equivalent Ce(5) atoms to form distorted BrCe5 square pyramids that share corners with two equivalent C(5)Ce5C octahedra and edges with two equivalent Br(3)Ce5 square pyramids. The corner-sharing octahedral tilt angles are 79°. is represented by the CIF card [CIF]
data_Ce5(C2Br)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.781
_cell_length_b   11.293
_cell_length_c   13.889
_cell_angle_alpha   80.277
_cell_angle_beta   82.177
_cell_angle_gamma   80.363
_symmetry_Int_Tables_number   1
_cell_volume   572.711
_cell_formula_units_Z   2
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  0.830  0.961  0.379  1.0
  Ce  Ce1  1  0.170  0.039  0.621  1.0
  Ce  Ce2  1  0.167  0.268  0.399  1.0
  Ce  Ce3  1  0.833  0.732  0.601  1.0
  Ce  Ce4  1  0.502  0.893  0.103  1.0
  Ce  Ce5  1  0.498  0.107  0.897  1.0
  Ce  Ce6  1  0.839  0.176  0.146  1.0
  Ce  Ce7  1  0.161  0.824  0.854  1.0
  Ce  Ce8  1  0.500  0.606  0.395  1.0
  Ce  Ce9  1  0.500  0.394  0.605  1.0
  C  C10  1  0.372  0.790  0.467  1.0
  C  C11  1  0.628  0.210  0.533  1.0
  C  C12  1  0.373  0.027  0.226  1.0
  C  C13  1  0.627  0.973  0.774  1.0
  C  C14  1  0.963  0.042  0.032  1.0
  C  C15  1  0.037  0.958  0.968  1.0
  C  C16  1  0.700  0.115  0.484  1.0
  C  C17  1  0.300  0.885  0.516  1.0
  C  C18  1  0.301  0.112  0.286  1.0
  C  C19  1  0.699  0.888  0.714  1.0
  C  C20  1  0.037  0.451  0.476  1.0
  C  C21  1  0.963  0.549  0.524  1.0
  Br  Br22  1  0.669  0.412  0.250  1.0
  Br  Br23  1  0.331  0.588  0.750  1.0
  Br  Br24  1  0.331  0.329  0.009  1.0
  Br  Br25  1  0.669  0.671  0.991  1.0
  Br  Br26  1  0.015  0.731  0.239  1.0
  Br  Br27  1  0.985  0.269  0.761  1.0
[/CIF]
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The material structure described by Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 10-coordinate geometry to two equivalent C(1), two equivalent C(2), two equivalent C(5), three equivalent C(4), and one Br(3) atom. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one C(5), one C(6), two equivalent C(1), two equivalent C(4), and two equivalent Br(1) atoms. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one C(2), four equivalent C(3), one Br(2), and two equivalent Br(3) atoms. In the fourth Ce site, Ce(4) is bonded in a 8-coordinate geometry to one C(3), two equivalent C(2), two equivalent C(5), one Br(1), and two equivalent Br(2) atoms. In the fifth Ce site, Ce(5) is bonded in a 8-coordinate geometry to one C(1), four equivalent C(6), one Br(1), and two equivalent Br(3) atoms. There are six inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ce(5), two equivalent Ce(1), two equivalent Ce(2), and one C(4) atom. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Ce(3), two equivalent Ce(1), two equivalent Ce(4), and one C(5) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Ce(4), four equivalent Ce(3), and one C(3) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Ce(2), three equivalent Ce(1), and one C(1) atom. In the fifth C site, C(5) is bonded to one Ce(2), two equivalent Ce(1), two equivalent Ce(4), and one C(2) atom to form distorted CCe5C octahedra that share corners with two equivalent Br(3)Ce5 square pyramids and edges with two equivalent C(5)Ce5C octahedra. In the sixth C site, C(6) is bonded in a 6-coordinate geometry to one Ce(2), four equivalent Ce(5), and one C(6) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Ce(4), one Ce(5), and two equivalent Ce(2) atoms. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Ce(3) and two equivalent Ce(4) atoms. In the third Br site, Br(3) is bonded to one Ce(1), two equivalent Ce(3), and two equivalent Ce(5) atoms to form distorted BrCe5 square pyramids that share corners with two equivalent C(5)Ce5C octahedra and edges with two equivalent Br(3)Ce5 square pyramids. The corner-sharing octahedral tilt angles are 79°. is represented by the CIF card [CIF]
data_Ce5(C2Br)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.781
_cell_length_b   11.293
_cell_length_c   13.889
_cell_angle_alpha   80.277
_cell_angle_beta   82.177
_cell_angle_gamma   80.363
_symmetry_Int_Tables_number   1
_cell_volume   572.711
_cell_formula_units_Z   2
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  0.830  0.961  0.379  1.0
  Ce  Ce1  1  0.170  0.039  0.621  1.0
  Ce  Ce2  1  0.167  0.268  0.399  1.0
  Ce  Ce3  1  0.833  0.732  0.601  1.0
  Ce  Ce4  1  0.502  0.893  0.103  1.0
  Ce  Ce5  1  0.498  0.107  0.897  1.0
  Ce  Ce6  1  0.839  0.176  0.146  1.0
  Ce  Ce7  1  0.161  0.824  0.854  1.0
  Ce  Ce8  1  0.500  0.606  0.395  1.0
  Ce  Ce9  1  0.500  0.394  0.605  1.0
  C  C10  1  0.372  0.790  0.467  1.0
  C  C11  1  0.628  0.210  0.533  1.0
  C  C12  1  0.373  0.027  0.226  1.0
  C  C13  1  0.627  0.973  0.774  1.0
  C  C14  1  0.963  0.042  0.032  1.0
  C  C15  1  0.037  0.958  0.968  1.0
  C  C16  1  0.700  0.115  0.484  1.0
  C  C17  1  0.300  0.885  0.516  1.0
  C  C18  1  0.301  0.112  0.286  1.0
  C  C19  1  0.699  0.888  0.714  1.0
  C  C20  1  0.037  0.451  0.476  1.0
  C  C21  1  0.963  0.549  0.524  1.0
  Br  Br22  1  0.669  0.412  0.250  1.0
  Br  Br23  1  0.331  0.588  0.750  1.0
  Br  Br24  1  0.331  0.329  0.009  1.0
  Br  Br25  1  0.669  0.671  0.991  1.0
  Br  Br26  1  0.015  0.731  0.239  1.0
  Br  Br27  1  0.985  0.269  0.761  1.0
[/CIF]
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