The material described by Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/mmm space group. V(1) is bonded to four equivalent V(1) and eight equivalent Ni(1) atoms to form VV4Ni8 cuboctahedra that share corners with four equivalent V(1)V4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)V4Ni8 cuboctahedra, faces with two equivalent Ni(2)Ni12 cuboctahedra, faces with eight equivalent V(1)V4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)V4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent V(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)V4Ni8 cuboctahedra, edges with eight equivalent V(1)V4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Ni12 cuboctahedra, edges with eight equivalent Ni(1)V4Ni8 cuboctahedra, faces with four equivalent V(1)V4Ni8 cuboctahedra, faces with four equivalent Ni(2)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)V4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form NiNi12 cuboctahedra that share corners with four equivalent Ni(2)Ni12 cuboctahedra, corners with eight equivalent V(1)V4Ni8 cuboctahedra, edges with eight equivalent V(1)V4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)V4Ni8 cuboctahedra, faces with two equivalent V(1)V4Ni8 cuboctahedra, faces with eight equivalent Ni(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)V4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_VNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.520
_cell_length_b   2.520
_cell_length_c   7.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   45.247
_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
  V  V0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.747  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.253  1.0
[/CIF]
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The material described by Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/mmm space group. V(1) is bonded to four equivalent V(1) and eight equivalent Ni(1) atoms to form VV4Ni8 cuboctahedra that share corners with four equivalent V(1)V4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)V4Ni8 cuboctahedra, faces with two equivalent Ni(2)Ni12 cuboctahedra, faces with eight equivalent V(1)V4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)V4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent V(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)V4Ni8 cuboctahedra, edges with eight equivalent V(1)V4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Ni12 cuboctahedra, edges with eight equivalent Ni(1)V4Ni8 cuboctahedra, faces with four equivalent V(1)V4Ni8 cuboctahedra, faces with four equivalent Ni(2)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)V4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form NiNi12 cuboctahedra that share corners with four equivalent Ni(2)Ni12 cuboctahedra, corners with eight equivalent V(1)V4Ni8 cuboctahedra, edges with eight equivalent V(1)V4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)V4Ni8 cuboctahedra, faces with two equivalent V(1)V4Ni8 cuboctahedra, faces with eight equivalent Ni(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)V4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_VNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.520
_cell_length_b   2.520
_cell_length_c   7.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   45.247
_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
  V  V0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.747  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.253  1.0
[/CIF]
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