The material described by CeNi2B2C crystallizes in the tetragonal I4/mmm space group. Ce(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Ce4B2 octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to four equivalent Ce(1) and two equivalent B(1) atoms to form distorted CCe4B2 octahedra that share corners with four equivalent C(1)Ce4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Ce4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CeNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.703
_cell_length_c   5.703
_cell_angle_alpha   142.882
_cell_angle_beta   142.882
_cell_angle_gamma   53.502
_symmetry_Int_Tables_number   1
_cell_volume   67.133
_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  0.000  0.000  1.0
  Ni  Ni1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.250  0.750  0.500  1.0
  B  B3  1  0.353  0.353  0.000  1.0
  B  B4  1  0.647  0.647  0.000  1.0
  C  C5  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CeNi2B2C crystallizes in the tetragonal I4/mmm space group. Ce(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Ce4B2 octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to four equivalent Ce(1) and two equivalent B(1) atoms to form distorted CCe4B2 octahedra that share corners with four equivalent C(1)Ce4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Ce4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CeNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.703
_cell_length_c   5.703
_cell_angle_alpha   142.882
_cell_angle_beta   142.882
_cell_angle_gamma   53.502
_symmetry_Int_Tables_number   1
_cell_volume   67.133
_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  0.000  0.000  1.0
  Ni  Ni1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.250  0.750  0.500  1.0
  B  B3  1  0.353  0.353  0.000  1.0
  B  B4  1  0.647  0.647  0.000  1.0
  C  C5  1  0.500  0.500  0.000  1.0
[/CIF]
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