The material structure described by ScNi5 crystallizes in the hexagonal P6/mmm space group. Sc(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Sc(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiSc4Ni8 cuboctahedra that share corners with eight equivalent Ni(2)Sc3Ni9 cuboctahedra, corners with sixteen equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with ten equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with ten equivalent Ni(1)Sc4Ni8 cuboctahedra, and faces with twelve equivalent Ni(2)Sc3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Sc(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form distorted NiSc3Ni9 cuboctahedra that share corners with nine equivalent Ni(2)Sc3Ni9 cuboctahedra, corners with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with six equivalent Ni(2)Sc3Ni9 cuboctahedra, faces with five equivalent Ni(2)Sc3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(1)Sc4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_ScNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.699
_cell_length_b   4.699
_cell_length_c   3.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   74.880
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.667  0.333  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.333  0.667  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by ScNi5 crystallizes in the hexagonal P6/mmm space group. Sc(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Sc(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiSc4Ni8 cuboctahedra that share corners with eight equivalent Ni(2)Sc3Ni9 cuboctahedra, corners with sixteen equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with ten equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with ten equivalent Ni(1)Sc4Ni8 cuboctahedra, and faces with twelve equivalent Ni(2)Sc3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Sc(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form distorted NiSc3Ni9 cuboctahedra that share corners with nine equivalent Ni(2)Sc3Ni9 cuboctahedra, corners with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with six equivalent Ni(2)Sc3Ni9 cuboctahedra, faces with five equivalent Ni(2)Sc3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(1)Sc4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_ScNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.699
_cell_length_b   4.699
_cell_length_c   3.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   74.880
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.667  0.333  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.333  0.667  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
[/CIF]
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