The material structure described by ZrNi2Al5 crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. Ni(1) is bonded in a body-centered cubic geometry to eight Al(2,2,2) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1) and eight equivalent Al(2) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. In the third Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. In the fourth Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_ZrAl5Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.994
_cell_length_b   3.994
_cell_length_c   7.765
_cell_angle_alpha   104.903
_cell_angle_beta   104.903
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.410
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.648  0.148  0.296  1.0
  Al  Al3  1  0.148  0.648  0.296  1.0
  Al  Al4  1  0.352  0.852  0.704  1.0
  Al  Al5  1  0.852  0.352  0.704  1.0
  Ni  Ni6  1  0.240  0.240  0.479  1.0
  Ni  Ni7  1  0.760  0.760  0.521  1.0
[/CIF]
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The material structure described by ZrNi2Al5 crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. Ni(1) is bonded in a body-centered cubic geometry to eight Al(2,2,2) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1) and eight equivalent Al(2) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. In the third Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. In the fourth Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), four equivalent Ni(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_ZrAl5Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.994
_cell_length_b   3.994
_cell_length_c   7.765
_cell_angle_alpha   104.903
_cell_angle_beta   104.903
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.410
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.648  0.148  0.296  1.0
  Al  Al3  1  0.148  0.648  0.296  1.0
  Al  Al4  1  0.352  0.852  0.704  1.0
  Al  Al5  1  0.852  0.352  0.704  1.0
  Ni  Ni6  1  0.240  0.240  0.479  1.0
  Ni  Ni7  1  0.760  0.760  0.521  1.0
[/CIF]
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