The material described by Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Ni(2) atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra, faces with two equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Ni(1)Ni12 cuboctahedra, corners with twelve equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra, faces with two equivalent Nb(1)Nb6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Nb(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent Ni(2)Nb3Ni9 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with six equivalent Ni(2)Nb3Ni9 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Nb(1)Nb6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(2)Nb3Ni9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.694
_cell_length_b   2.692
_cell_length_c   8.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.033
_symmetry_Int_Tables_number   1
_cell_volume   52.181
_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
  Nb  Nb0  1  0.333  0.333  0.375  1.0
  Ni  Ni1  1  0.333  0.333  0.875  1.0
  Ni  Ni2  1  0.667  0.667  0.111  1.0
  Ni  Ni3  1  0.667  0.667  0.639  1.0
[/CIF]
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The material described by Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Ni(2) atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra, faces with two equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Ni(1)Ni12 cuboctahedra, corners with twelve equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra, faces with two equivalent Nb(1)Nb6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(2)Nb3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Nb(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent Ni(2)Nb3Ni9 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, edges with six equivalent Ni(2)Nb3Ni9 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Nb(1)Nb6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(2)Nb3Ni9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.694
_cell_length_b   2.692
_cell_length_c   8.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.033
_symmetry_Int_Tables_number   1
_cell_volume   52.181
_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
  Nb  Nb0  1  0.333  0.333  0.375  1.0
  Ni  Ni1  1  0.333  0.333  0.875  1.0
  Ni  Ni2  1  0.667  0.667  0.111  1.0
  Ni  Ni3  1  0.667  0.667  0.639  1.0
[/CIF]
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