The compound described by ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1) and six equivalent Fe(3) atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeZr3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.925
_cell_length_b   4.925
_cell_length_c   8.047
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   168.986
_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  0.333  0.667  0.067  1.0
  Zr  Zr1  1  0.667  0.333  0.933  1.0
  Nb  Nb2  1  0.667  0.333  0.556  1.0
  Nb  Nb3  1  0.333  0.667  0.444  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.168  0.336  0.745  1.0
  Fe  Fe7  1  0.168  0.832  0.744  1.0
  Fe  Fe8  1  0.664  0.832  0.745  1.0
  Fe  Fe9  1  0.832  0.664  0.255  1.0
  Fe  Fe10  1  0.832  0.168  0.256  1.0
  Fe  Fe11  1  0.336  0.168  0.255  1.0
[/CIF]
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The compound described by ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1) and six equivalent Fe(3) atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeZr3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Zr3Nb3Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.925
_cell_length_b   4.925
_cell_length_c   8.047
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   168.986
_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  0.333  0.667  0.067  1.0
  Zr  Zr1  1  0.667  0.333  0.933  1.0
  Nb  Nb2  1  0.667  0.333  0.556  1.0
  Nb  Nb3  1  0.333  0.667  0.444  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.168  0.336  0.745  1.0
  Fe  Fe7  1  0.168  0.832  0.744  1.0
  Fe  Fe8  1  0.664  0.832  0.745  1.0
  Fe  Fe9  1  0.832  0.664  0.255  1.0
  Fe  Fe10  1  0.832  0.168  0.256  1.0
  Fe  Fe11  1  0.336  0.168  0.255  1.0
[/CIF]
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