The material described by Ce3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ce(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiCe4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(1), three equivalent Ni(2), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Ce(1) and six equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Ce3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.903
_cell_length_b   4.903
_cell_length_c   10.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.969
_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
  Ce  Ce1  1  0.000  0.000  0.667  1.0
  Ce  Ce2  1  0.000  0.000  0.333  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.667  0.333  0.682  1.0
  Ni  Ni7  1  0.333  0.667  0.682  1.0
  Ni  Ni8  1  0.333  0.667  0.318  1.0
  Ni  Ni9  1  0.667  0.333  0.318  1.0
  Ni  Ni10  1  0.500  0.500  0.866  1.0
  Ni  Ni11  1  0.500  0.000  0.866  1.0
  Ni  Ni12  1  0.000  0.500  0.866  1.0
  Ni  Ni13  1  0.500  0.500  0.134  1.0
  Ni  Ni14  1  0.500  0.000  0.134  1.0
  Ni  Ni15  1  0.000  0.500  0.134  1.0
  B  B16  1  0.667  0.333  0.000  1.0
  B  B17  1  0.333  0.667  0.000  1.0
[/CIF]
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The material described by Ce3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ce(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiCe4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(1), three equivalent Ni(2), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Ce(1) and six equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Ce3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.903
_cell_length_b   4.903
_cell_length_c   10.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.969
_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
  Ce  Ce1  1  0.000  0.000  0.667  1.0
  Ce  Ce2  1  0.000  0.000  0.333  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.667  0.333  0.682  1.0
  Ni  Ni7  1  0.333  0.667  0.682  1.0
  Ni  Ni8  1  0.333  0.667  0.318  1.0
  Ni  Ni9  1  0.667  0.333  0.318  1.0
  Ni  Ni10  1  0.500  0.500  0.866  1.0
  Ni  Ni11  1  0.500  0.000  0.866  1.0
  Ni  Ni12  1  0.000  0.500  0.866  1.0
  Ni  Ni13  1  0.500  0.500  0.134  1.0
  Ni  Ni14  1  0.500  0.000  0.134  1.0
  Ni  Ni15  1  0.000  0.500  0.134  1.0
  B  B16  1  0.667  0.333  0.000  1.0
  B  B17  1  0.333  0.667  0.000  1.0
[/CIF]
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