The compound described by ZrFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   5.023
_cell_length_c   16.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   358.929
_cell_formula_units_Z   8
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  1.000  0.000  0.595  1.0
  Zr  Zr1  1  0.000  1.000  0.405  1.0
  Zr  Zr2  1  0.000  1.000  0.095  1.0
  Zr  Zr3  1  1.000  0.000  0.905  1.0
  Zr  Zr4  1  0.667  0.333  0.344  1.0
  Zr  Zr5  1  0.333  0.667  0.656  1.0
  Zr  Zr6  1  0.333  0.667  0.844  1.0
  Zr  Zr7  1  0.667  0.333  0.156  1.0
  Fe  Fe8  1  0.667  0.333  0.624  1.0
  Fe  Fe9  1  0.333  0.667  0.376  1.0
  Fe  Fe10  1  0.333  0.667  0.123  1.0
  Fe  Fe11  1  0.667  0.333  0.877  1.0
  Fe  Fe12  1  0.500  1.000  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  1.000  0.000  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.833  0.667  0.750  1.0
  Fe  Fe19  1  0.833  0.167  0.750  1.0
  Fe  Fe20  1  0.333  0.167  0.750  1.0
  Fe  Fe21  1  0.167  0.333  0.250  1.0
  Fe  Fe22  1  0.167  0.833  0.250  1.0
  Fe  Fe23  1  0.667  0.833  0.250  1.0
[/CIF]
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The compound described by ZrFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeZr6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   5.023
_cell_length_c   16.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   358.929
_cell_formula_units_Z   8
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  1.000  0.000  0.595  1.0
  Zr  Zr1  1  0.000  1.000  0.405  1.0
  Zr  Zr2  1  0.000  1.000  0.095  1.0
  Zr  Zr3  1  1.000  0.000  0.905  1.0
  Zr  Zr4  1  0.667  0.333  0.344  1.0
  Zr  Zr5  1  0.333  0.667  0.656  1.0
  Zr  Zr6  1  0.333  0.667  0.844  1.0
  Zr  Zr7  1  0.667  0.333  0.156  1.0
  Fe  Fe8  1  0.667  0.333  0.624  1.0
  Fe  Fe9  1  0.333  0.667  0.376  1.0
  Fe  Fe10  1  0.333  0.667  0.123  1.0
  Fe  Fe11  1  0.667  0.333  0.877  1.0
  Fe  Fe12  1  0.500  1.000  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  1.000  0.000  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.833  0.667  0.750  1.0
  Fe  Fe19  1  0.833  0.167  0.750  1.0
  Fe  Fe20  1  0.333  0.167  0.750  1.0
  Fe  Fe21  1  0.167  0.333  0.250  1.0
  Fe  Fe22  1  0.167  0.833  0.250  1.0
  Fe  Fe23  1  0.667  0.833  0.250  1.0
[/CIF]
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