The crystal structure described by Zr2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. Fe(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1) and six equivalent Fe(1) atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent Al(1)Zr6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.031
_cell_length_b   5.030
_cell_length_c   5.102
_cell_angle_alpha   90.000
_cell_angle_beta   60.475
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   91.954
_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  0.506  0.753  0.742  1.0
  Zr  Zr1  1  0.994  0.997  0.008  1.0
  Al  Al2  1  0.750  0.375  0.875  1.0
  Fe  Fe3  1  0.250  0.375  0.375  1.0
  Fe  Fe4  1  0.250  0.875  0.375  1.0
  Fe  Fe5  1  0.750  0.375  0.375  1.0
[/CIF]
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The crystal structure described by Zr2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. Fe(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1) and six equivalent Fe(1) atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent Al(1)Zr6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.031
_cell_length_b   5.030
_cell_length_c   5.102
_cell_angle_alpha   90.000
_cell_angle_beta   60.475
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   91.954
_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  0.506  0.753  0.742  1.0
  Zr  Zr1  1  0.994  0.997  0.008  1.0
  Al  Al2  1  0.750  0.375  0.875  1.0
  Fe  Fe3  1  0.250  0.375  0.375  1.0
  Fe  Fe4  1  0.250  0.875  0.375  1.0
  Fe  Fe5  1  0.750  0.375  0.375  1.0
[/CIF]
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