The crystal structure described by CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CeNi2B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.218
_cell_length_c   7.218
_cell_angle_alpha   116.125
_cell_angle_beta   116.125
_cell_angle_gamma   96.854
_symmetry_Int_Tables_number   1
_cell_volume   279.306
_cell_formula_units_Z   4
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  0.742  0.242  0.500  1.0
  Ce  Ce1  1  0.242  0.742  0.500  1.0
  Ce  Ce2  1  0.184  0.184  0.000  1.0
  Ce  Ce3  1  0.802  0.802  0.000  1.0
  Ni  Ni4  1  0.519  0.746  0.227  1.0
  Ni  Ni5  1  0.519  0.293  0.773  1.0
  Ni  Ni6  1  0.293  0.519  0.773  1.0
  Ni  Ni7  1  0.746  0.519  0.227  1.0
  Ni  Ni8  1  0.109  0.109  0.545  1.0
  Ni  Ni9  1  0.563  0.563  0.455  1.0
  Ni  Ni10  1  0.563  0.109  0.000  1.0
  Ni  Ni11  1  0.109  0.563  0.000  1.0
  B  B12  1  0.899  0.735  0.618  1.0
  B  B13  1  0.118  0.281  0.382  1.0
  B  B14  1  0.118  0.735  0.836  1.0
  B  B15  1  0.899  0.281  0.164  1.0
  B  B16  1  0.281  0.899  0.164  1.0
  B  B17  1  0.735  0.118  0.836  1.0
  B  B18  1  0.735  0.899  0.618  1.0
  B  B19  1  0.281  0.118  0.382  1.0
  B  B20  1  0.864  0.864  0.457  1.0
  B  B21  1  0.408  0.408  0.543  1.0
  B  B22  1  0.408  0.864  0.000  1.0
  B  B23  1  0.864  0.408  0.000  1.0
[/CIF]
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The crystal structure described by CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CeNi2B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.218
_cell_length_c   7.218
_cell_angle_alpha   116.125
_cell_angle_beta   116.125
_cell_angle_gamma   96.854
_symmetry_Int_Tables_number   1
_cell_volume   279.306
_cell_formula_units_Z   4
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  0.742  0.242  0.500  1.0
  Ce  Ce1  1  0.242  0.742  0.500  1.0
  Ce  Ce2  1  0.184  0.184  0.000  1.0
  Ce  Ce3  1  0.802  0.802  0.000  1.0
  Ni  Ni4  1  0.519  0.746  0.227  1.0
  Ni  Ni5  1  0.519  0.293  0.773  1.0
  Ni  Ni6  1  0.293  0.519  0.773  1.0
  Ni  Ni7  1  0.746  0.519  0.227  1.0
  Ni  Ni8  1  0.109  0.109  0.545  1.0
  Ni  Ni9  1  0.563  0.563  0.455  1.0
  Ni  Ni10  1  0.563  0.109  0.000  1.0
  Ni  Ni11  1  0.109  0.563  0.000  1.0
  B  B12  1  0.899  0.735  0.618  1.0
  B  B13  1  0.118  0.281  0.382  1.0
  B  B14  1  0.118  0.735  0.836  1.0
  B  B15  1  0.899  0.281  0.164  1.0
  B  B16  1  0.281  0.899  0.164  1.0
  B  B17  1  0.735  0.118  0.836  1.0
  B  B18  1  0.735  0.899  0.618  1.0
  B  B19  1  0.281  0.118  0.382  1.0
  B  B20  1  0.864  0.864  0.457  1.0
  B  B21  1  0.408  0.408  0.543  1.0
  B  B22  1  0.408  0.864  0.000  1.0
  B  B23  1  0.864  0.408  0.000  1.0
[/CIF]
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