The crystal structure described by Zr2V3Fe crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Fe(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Fe(1) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra. Fe(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent Fe(1)Zr6V6 cuboctahedra, corners with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2V3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.054
_cell_length_c   5.054
_cell_angle_alpha   62.798
_cell_angle_beta   62.798
_cell_angle_gamma   62.798
_symmetry_Int_Tables_number   1
_cell_volume   96.956
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.374  0.374  0.374  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Zr2V3Fe crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Fe(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Fe(1) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra. Fe(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent Fe(1)Zr6V6 cuboctahedra, corners with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2V3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.054
_cell_length_c   5.054
_cell_angle_alpha   62.798
_cell_angle_beta   62.798
_cell_angle_gamma   62.798
_symmetry_Int_Tables_number   1
_cell_volume   96.956
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.374  0.374  0.374  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
[/CIF]
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