The material described by Zr2VNi3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent Ni(1) atoms. V(1) is bonded to six equivalent Zr(1) and six equivalent Ni(1) atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent V(1)Zr6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra. Ni(1) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent Ni(1) atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent V(1)Zr6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6V2Ni4 cuboctahedra, faces with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2VNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.935
_cell_length_b   4.935
_cell_length_c   4.935
_cell_angle_alpha   61.269
_cell_angle_beta   61.269
_cell_angle_gamma   61.269
_symmetry_Int_Tables_number   1
_cell_volume   87.424
_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
  Zr  Zr0  1  0.630  0.630  0.630  1.0
  Zr  Zr1  1  0.370  0.370  0.370  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Zr2VNi3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent Ni(1) atoms. V(1) is bonded to six equivalent Zr(1) and six equivalent Ni(1) atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent V(1)Zr6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra. Ni(1) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent Ni(1) atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent V(1)Zr6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6V2Ni4 cuboctahedra, faces with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2VNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.935
_cell_length_b   4.935
_cell_length_c   4.935
_cell_angle_alpha   61.269
_cell_angle_beta   61.269
_cell_angle_gamma   61.269
_symmetry_Int_Tables_number   1
_cell_volume   87.424
_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
  Zr  Zr0  1  0.630  0.630  0.630  1.0
  Zr  Zr1  1  0.370  0.370  0.370  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
[/CIF]
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