The crystal structure described by Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one C(1), two equivalent C(2), one Br(1), and two equivalent Br(2) atoms to form a mixture of distorted edge and corner-sharing CeC3Br3 octahedra. The corner-sharing octahedra are not tilted. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to four equivalent B(1), two equivalent C(1), one Br(2), and two equivalent Br(1) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), two equivalent C(1), and two equivalent Br(1) atoms. B(1) is bonded in a distorted single-bond geometry to two equivalent Ce(3), four equivalent Ce(2), and one C(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ce(1), two equivalent Ce(2), two equivalent Ce(3), and one B(1) atom to form distorted CCe5B octahedra that share edges with two equivalent C(1)Ce5B octahedra and edges with two equivalent C(2)Ce6 octahedra. In the second C site, C(2) is bonded to two equivalent Ce(3) and four equivalent Ce(1) atoms to form CCe6 octahedra that share edges with two equivalent C(2)Ce6 octahedra and edges with four equivalent C(1)Ce5B octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Ce(1), two equivalent Ce(2), and two equivalent Ce(3) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2) and four equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce6B2(CBr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.676
_cell_length_b   8.628
_cell_length_c   10.167
_cell_angle_alpha   65.575
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.575
_cell_formula_units_Z   1
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  0.000  0.710  0.484  1.0
  Ce  Ce1  1  0.500  0.058  0.158  1.0
  Ce  Ce2  1  0.500  0.631  0.220  1.0
  Ce  Ce3  1  0.000  0.290  0.516  1.0
  Ce  Ce4  1  0.500  0.942  0.842  1.0
  Ce  Ce5  1  0.500  0.369  0.780  1.0
  B  B6  1  0.000  0.899  0.064  1.0
  B  B7  1  0.000  0.101  0.936  1.0
  C  C8  1  0.000  0.834  0.229  1.0
  C  C9  1  0.000  0.166  0.771  1.0
  C  C10  1  0.500  0.500  0.500  1.0
  Br  Br11  1  0.000  0.648  0.814  1.0
  Br  Br12  1  0.500  0.000  0.500  1.0
  Br  Br13  1  0.000  0.352  0.186  1.0
[/CIF]
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The crystal structure described by Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one C(1), two equivalent C(2), one Br(1), and two equivalent Br(2) atoms to form a mixture of distorted edge and corner-sharing CeC3Br3 octahedra. The corner-sharing octahedra are not tilted. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to four equivalent B(1), two equivalent C(1), one Br(2), and two equivalent Br(1) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), two equivalent C(1), and two equivalent Br(1) atoms. B(1) is bonded in a distorted single-bond geometry to two equivalent Ce(3), four equivalent Ce(2), and one C(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ce(1), two equivalent Ce(2), two equivalent Ce(3), and one B(1) atom to form distorted CCe5B octahedra that share edges with two equivalent C(1)Ce5B octahedra and edges with two equivalent C(2)Ce6 octahedra. In the second C site, C(2) is bonded to two equivalent Ce(3) and four equivalent Ce(1) atoms to form CCe6 octahedra that share edges with two equivalent C(2)Ce6 octahedra and edges with four equivalent C(1)Ce5B octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Ce(1), two equivalent Ce(2), and two equivalent Ce(3) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2) and four equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce6B2(CBr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.676
_cell_length_b   8.628
_cell_length_c   10.167
_cell_angle_alpha   65.575
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.575
_cell_formula_units_Z   1
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  0.000  0.710  0.484  1.0
  Ce  Ce1  1  0.500  0.058  0.158  1.0
  Ce  Ce2  1  0.500  0.631  0.220  1.0
  Ce  Ce3  1  0.000  0.290  0.516  1.0
  Ce  Ce4  1  0.500  0.942  0.842  1.0
  Ce  Ce5  1  0.500  0.369  0.780  1.0
  B  B6  1  0.000  0.899  0.064  1.0
  B  B7  1  0.000  0.101  0.936  1.0
  C  C8  1  0.000  0.834  0.229  1.0
  C  C9  1  0.000  0.166  0.771  1.0
  C  C10  1  0.500  0.500  0.500  1.0
  Br  Br11  1  0.000  0.648  0.814  1.0
  Br  Br12  1  0.500  0.000  0.500  1.0
  Br  Br13  1  0.000  0.352  0.186  1.0
[/CIF]
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