The compound described by Zr2NiAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent Ni(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.124
_cell_length_b   5.124
_cell_length_c   5.124
_cell_angle_alpha   61.924
_cell_angle_beta   61.924
_cell_angle_gamma   61.924
_symmetry_Int_Tables_number   1
_cell_volume   99.226
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.374  0.374  0.374  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Zr2NiAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent Ni(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.124
_cell_length_b   5.124
_cell_length_c   5.124
_cell_angle_alpha   61.924
_cell_angle_beta   61.924
_cell_angle_gamma   61.924
_symmetry_Int_Tables_number   1
_cell_volume   99.226
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.374  0.374  0.374  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
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