The material described by Zr2Ni7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Ni(3), four equivalent Ni(2), and eight equivalent Ni(1) atoms. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to two equivalent Ni(3), four equivalent Ni(2), and eight equivalent Ni(4) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to four equivalent Zr(1), one Ni(3), two equivalent Ni(2), and five equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form a mixture of edge, face, and corner-sharing NiZr4Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ni(1), two equivalent Ni(4), and four equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing NiZr4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to four equivalent Zr(2), one Ni(3), two equivalent Ni(2), and five equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.630
_cell_length_b   4.669
_cell_length_c   11.999
_cell_angle_alpha   92.842
_cell_angle_beta   95.739
_cell_angle_gamma   60.274
_symmetry_Int_Tables_number   1
_cell_volume   224.130
_cell_formula_units_Z   2
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  0.730  0.000  0.114  1.0
  Zr  Zr1  1  0.786  0.000  0.386  1.0
  Zr  Zr2  1  0.214  0.000  0.614  1.0
  Zr  Zr3  1  0.270  0.000  0.886  1.0
  Ni  Ni4  1  0.378  0.671  0.078  1.0
  Ni  Ni5  1  0.050  0.329  0.078  1.0
  Ni  Ni6  1  0.265  0.497  0.249  1.0
  Ni  Ni7  1  0.762  0.503  0.249  1.0
  Ni  Ni8  1  0.260  0.000  0.251  1.0
  Ni  Ni9  1  0.136  0.334  0.422  1.0
  Ni  Ni10  1  0.470  0.666  0.422  1.0
  Ni  Ni11  1  0.864  0.666  0.578  1.0
  Ni  Ni12  1  0.530  0.334  0.578  1.0
  Ni  Ni13  1  0.740  0.000  0.749  1.0
  Ni  Ni14  1  0.735  0.503  0.751  1.0
  Ni  Ni15  1  0.238  0.497  0.751  1.0
  Ni  Ni16  1  0.622  0.329  0.922  1.0
  Ni  Ni17  1  0.950  0.671  0.922  1.0
[/CIF]
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The material described by Zr2Ni7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Ni(3), four equivalent Ni(2), and eight equivalent Ni(1) atoms. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to two equivalent Ni(3), four equivalent Ni(2), and eight equivalent Ni(4) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to four equivalent Zr(1), one Ni(3), two equivalent Ni(2), and five equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form a mixture of edge, face, and corner-sharing NiZr4Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ni(1), two equivalent Ni(4), and four equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing NiZr4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to four equivalent Zr(2), one Ni(3), two equivalent Ni(2), and five equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.630
_cell_length_b   4.669
_cell_length_c   11.999
_cell_angle_alpha   92.842
_cell_angle_beta   95.739
_cell_angle_gamma   60.274
_symmetry_Int_Tables_number   1
_cell_volume   224.130
_cell_formula_units_Z   2
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  0.730  0.000  0.114  1.0
  Zr  Zr1  1  0.786  0.000  0.386  1.0
  Zr  Zr2  1  0.214  0.000  0.614  1.0
  Zr  Zr3  1  0.270  0.000  0.886  1.0
  Ni  Ni4  1  0.378  0.671  0.078  1.0
  Ni  Ni5  1  0.050  0.329  0.078  1.0
  Ni  Ni6  1  0.265  0.497  0.249  1.0
  Ni  Ni7  1  0.762  0.503  0.249  1.0
  Ni  Ni8  1  0.260  0.000  0.251  1.0
  Ni  Ni9  1  0.136  0.334  0.422  1.0
  Ni  Ni10  1  0.470  0.666  0.422  1.0
  Ni  Ni11  1  0.864  0.666  0.578  1.0
  Ni  Ni12  1  0.530  0.334  0.578  1.0
  Ni  Ni13  1  0.740  0.000  0.749  1.0
  Ni  Ni14  1  0.735  0.503  0.751  1.0
  Ni  Ni15  1  0.238  0.497  0.751  1.0
  Ni  Ni16  1  0.622  0.329  0.922  1.0
  Ni  Ni17  1  0.950  0.671  0.922  1.0
[/CIF]
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