The material structure described by Ce4C4Br3 crystallizes in the triclinic P-1 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to one C(1), one C(3), three equivalent C(2), one Br(3), and two equivalent Br(2) atoms. In the second Ce site, Ce(2) is bonded to one C(1), two equivalent C(3), one Br(1), and three equivalent Br(2) atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one C(1), one C(3), three equivalent C(4), one Br(3), and two equivalent Br(1) atoms. In the fourth Ce site, Ce(4) is bonded in a 9-coordinate geometry to one C(3), two equivalent C(1), two equivalent C(2), two equivalent C(4), and two equivalent Br(3) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ce(1), one Ce(2), one Ce(3), two equivalent Ce(4), and one C(3) atom. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Ce(4), three equivalent Ce(1), and one C(2) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Ce(1), one Ce(3), one Ce(4), two equivalent Ce(2), and one C(1) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Ce(4), three equivalent Ce(3), and one C(4) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(3) atoms. In the second Br site, Br(2) is bonded to two equivalent Ce(1) and three equivalent Ce(2) atoms to form distorted edge-sharing BrCe5 square pyramids. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one Ce(1), one Ce(3), and two equivalent Ce(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4C4Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   10.977
_cell_length_c   11.094
_cell_angle_alpha   102.844
_cell_angle_beta   90.287
_cell_angle_gamma   94.458
_symmetry_Int_Tables_number   1
_cell_volume   491.518
_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  0.620  0.167  0.018  1.0
  Ce  Ce1  1  0.242  0.362  0.831  1.0
  Ce  Ce2  1  0.380  0.833  0.982  1.0
  Ce  Ce3  1  0.626  0.173  0.561  1.0
  Ce  Ce4  1  0.986  0.979  0.240  1.0
  Ce  Ce5  1  0.014  0.021  0.760  1.0
  Ce  Ce6  1  0.758  0.638  0.169  1.0
  Ce  Ce7  1  0.374  0.827  0.439  1.0
  C  C8  1  0.508  0.848  0.215  1.0
  C  C9  1  0.864  0.959  0.995  1.0
  C  C10  1  0.239  0.762  0.195  1.0
  C  C11  1  0.136  0.041  0.005  1.0
  C  C12  1  0.134  0.039  0.516  1.0
  C  C13  1  0.866  0.961  0.484  1.0
  C  C14  1  0.761  0.238  0.805  1.0
  C  C15  1  0.492  0.152  0.785  1.0
  Br  Br16  1  0.193  0.388  0.577  1.0
  Br  Br17  1  0.200  0.403  0.111  1.0
  Br  Br18  1  0.800  0.597  0.889  1.0
  Br  Br19  1  0.586  0.204  0.296  1.0
  Br  Br20  1  0.414  0.796  0.704  1.0
  Br  Br21  1  0.807  0.612  0.423  1.0
[/CIF]
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The material structure described by Ce4C4Br3 crystallizes in the triclinic P-1 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to one C(1), one C(3), three equivalent C(2), one Br(3), and two equivalent Br(2) atoms. In the second Ce site, Ce(2) is bonded to one C(1), two equivalent C(3), one Br(1), and three equivalent Br(2) atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. In the third Ce site, Ce(3) is bonded in a 8-coordinate geometry to one C(1), one C(3), three equivalent C(4), one Br(3), and two equivalent Br(1) atoms. In the fourth Ce site, Ce(4) is bonded in a 9-coordinate geometry to one C(3), two equivalent C(1), two equivalent C(2), two equivalent C(4), and two equivalent Br(3) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ce(1), one Ce(2), one Ce(3), two equivalent Ce(4), and one C(3) atom. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Ce(4), three equivalent Ce(1), and one C(2) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Ce(1), one Ce(3), one Ce(4), two equivalent Ce(2), and one C(1) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Ce(4), three equivalent Ce(3), and one C(4) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(3) atoms. In the second Br site, Br(2) is bonded to two equivalent Ce(1) and three equivalent Ce(2) atoms to form distorted edge-sharing BrCe5 square pyramids. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one Ce(1), one Ce(3), and two equivalent Ce(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4C4Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   10.977
_cell_length_c   11.094
_cell_angle_alpha   102.844
_cell_angle_beta   90.287
_cell_angle_gamma   94.458
_symmetry_Int_Tables_number   1
_cell_volume   491.518
_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  0.620  0.167  0.018  1.0
  Ce  Ce1  1  0.242  0.362  0.831  1.0
  Ce  Ce2  1  0.380  0.833  0.982  1.0
  Ce  Ce3  1  0.626  0.173  0.561  1.0
  Ce  Ce4  1  0.986  0.979  0.240  1.0
  Ce  Ce5  1  0.014  0.021  0.760  1.0
  Ce  Ce6  1  0.758  0.638  0.169  1.0
  Ce  Ce7  1  0.374  0.827  0.439  1.0
  C  C8  1  0.508  0.848  0.215  1.0
  C  C9  1  0.864  0.959  0.995  1.0
  C  C10  1  0.239  0.762  0.195  1.0
  C  C11  1  0.136  0.041  0.005  1.0
  C  C12  1  0.134  0.039  0.516  1.0
  C  C13  1  0.866  0.961  0.484  1.0
  C  C14  1  0.761  0.238  0.805  1.0
  C  C15  1  0.492  0.152  0.785  1.0
  Br  Br16  1  0.193  0.388  0.577  1.0
  Br  Br17  1  0.200  0.403  0.111  1.0
  Br  Br18  1  0.800  0.597  0.889  1.0
  Br  Br19  1  0.586  0.204  0.296  1.0
  Br  Br20  1  0.414  0.796  0.704  1.0
  Br  Br21  1  0.807  0.612  0.423  1.0
[/CIF]
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