The material described by CeB2C crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to three equivalent C(1) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. B(1) is bonded in a distorted single-bond geometry to one C(1) atom. C(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and two equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing CCe4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeB2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   5.355
_cell_length_c   5.355
_cell_angle_alpha   76.258
_cell_angle_beta   76.258
_cell_angle_gamma   76.258
_symmetry_Int_Tables_number   1
_cell_volume   142.209
_cell_formula_units_Z   3
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  0.687  0.687  0.687  1.0
  Ce  Ce1  1  0.313  0.313  0.313  1.0
  Ce  Ce2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.775  0.500  0.225  1.0
  B  B4  1  0.500  0.225  0.775  1.0
  B  B5  1  0.225  0.775  0.500  1.0
  B  B6  1  0.225  0.500  0.775  1.0
  B  B7  1  0.775  0.225  0.500  1.0
  B  B8  1  0.500  0.775  0.225  1.0
  C  C9  1  0.000  0.000  0.500  1.0
  C  C10  1  0.500  0.000  0.000  1.0
  C  C11  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by CeB2C crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to three equivalent C(1) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. B(1) is bonded in a distorted single-bond geometry to one C(1) atom. C(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and two equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing CCe4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeB2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   5.355
_cell_length_c   5.355
_cell_angle_alpha   76.258
_cell_angle_beta   76.258
_cell_angle_gamma   76.258
_symmetry_Int_Tables_number   1
_cell_volume   142.209
_cell_formula_units_Z   3
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  0.687  0.687  0.687  1.0
  Ce  Ce1  1  0.313  0.313  0.313  1.0
  Ce  Ce2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.775  0.500  0.225  1.0
  B  B4  1  0.500  0.225  0.775  1.0
  B  B5  1  0.225  0.775  0.500  1.0
  B  B6  1  0.225  0.500  0.775  1.0
  B  B7  1  0.775  0.225  0.500  1.0
  B  B8  1  0.500  0.775  0.225  1.0
  C  C9  1  0.000  0.000  0.500  1.0
  C  C10  1  0.500  0.000  0.000  1.0
  C  C11  1  0.000  0.500  0.000  1.0
[/CIF]
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