The compound described by CeNi3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to three equivalent Ni(2) and nine equivalent Ni(1) atoms. In the second Ce site, Ce(2) is bonded in a distorted hexagonal planar geometry to three equivalent Ni(3), three equivalent Ni(4), and twelve equivalent Ni(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ce(2), three equivalent Ce(1), one Ni(2), one Ni(3), one Ni(4), and four equivalent Ni(1) atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with two equivalent Ni(2)Ce6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Ce5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Ce5Ni7 cuboctahedra, faces with three equivalent Ni(2)Ce6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Ce5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ce(1) and six equivalent Ni(1) atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Ce5Ni7 cuboctahedra, edges with six equivalent Ni(2)Ce6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Ce5Ni7 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(4), and six equivalent Ni(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(3), and six equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   4.887
_cell_length_c   16.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.070
_cell_formula_units_Z   6
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  0.333  0.667  0.458  1.0
  Ce  Ce1  1  0.667  0.333  0.958  1.0
  Ce  Ce2  1  0.667  0.333  0.542  1.0
  Ce  Ce3  1  0.333  0.667  0.042  1.0
  Ce  Ce4  1  0.333  0.667  0.250  1.0
  Ce  Ce5  1  0.667  0.333  0.750  1.0
  Ni  Ni6  1  0.834  0.166  0.373  1.0
  Ni  Ni7  1  0.166  0.834  0.873  1.0
  Ni  Ni8  1  0.834  0.668  0.127  1.0
  Ni  Ni9  1  0.166  0.332  0.627  1.0
  Ni  Ni10  1  0.000  0.000  0.500  1.0
  Ni  Ni11  1  0.668  0.834  0.873  1.0
  Ni  Ni12  1  0.834  0.668  0.373  1.0
  Ni  Ni13  1  0.166  0.332  0.873  1.0
  Ni  Ni14  1  0.332  0.166  0.127  1.0
  Ni  Ni15  1  0.667  0.333  0.250  1.0
  Ni  Ni16  1  0.834  0.166  0.127  1.0
  Ni  Ni17  1  0.000  0.000  0.750  1.0
  Ni  Ni18  1  0.668  0.834  0.627  1.0
  Ni  Ni19  1  0.332  0.166  0.373  1.0
  Ni  Ni20  1  0.000  0.000  0.000  1.0
  Ni  Ni21  1  0.166  0.834  0.627  1.0
  Ni  Ni22  1  0.333  0.667  0.750  1.0
  Ni  Ni23  1  0.000  0.000  0.250  1.0
[/CIF]
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The compound described by CeNi3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to three equivalent Ni(2) and nine equivalent Ni(1) atoms. In the second Ce site, Ce(2) is bonded in a distorted hexagonal planar geometry to three equivalent Ni(3), three equivalent Ni(4), and twelve equivalent Ni(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ce(2), three equivalent Ce(1), one Ni(2), one Ni(3), one Ni(4), and four equivalent Ni(1) atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with two equivalent Ni(2)Ce6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Ce5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Ce5Ni7 cuboctahedra, faces with three equivalent Ni(2)Ce6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Ce5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ce(1) and six equivalent Ni(1) atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Ce5Ni7 cuboctahedra, edges with six equivalent Ni(2)Ce6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Ce5Ni7 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(4), and six equivalent Ni(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to three equivalent Ce(2), three equivalent Ni(3), and six equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   4.887
_cell_length_c   16.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.070
_cell_formula_units_Z   6
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  0.333  0.667  0.458  1.0
  Ce  Ce1  1  0.667  0.333  0.958  1.0
  Ce  Ce2  1  0.667  0.333  0.542  1.0
  Ce  Ce3  1  0.333  0.667  0.042  1.0
  Ce  Ce4  1  0.333  0.667  0.250  1.0
  Ce  Ce5  1  0.667  0.333  0.750  1.0
  Ni  Ni6  1  0.834  0.166  0.373  1.0
  Ni  Ni7  1  0.166  0.834  0.873  1.0
  Ni  Ni8  1  0.834  0.668  0.127  1.0
  Ni  Ni9  1  0.166  0.332  0.627  1.0
  Ni  Ni10  1  0.000  0.000  0.500  1.0
  Ni  Ni11  1  0.668  0.834  0.873  1.0
  Ni  Ni12  1  0.834  0.668  0.373  1.0
  Ni  Ni13  1  0.166  0.332  0.873  1.0
  Ni  Ni14  1  0.332  0.166  0.127  1.0
  Ni  Ni15  1  0.667  0.333  0.250  1.0
  Ni  Ni16  1  0.834  0.166  0.127  1.0
  Ni  Ni17  1  0.000  0.000  0.750  1.0
  Ni  Ni18  1  0.668  0.834  0.627  1.0
  Ni  Ni19  1  0.332  0.166  0.373  1.0
  Ni  Ni20  1  0.000  0.000  0.000  1.0
  Ni  Ni21  1  0.166  0.834  0.627  1.0
  Ni  Ni22  1  0.333  0.667  0.750  1.0
  Ni  Ni23  1  0.000  0.000  0.250  1.0
[/CIF]
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