The compound described by V3Fe3C crystallizes in the cubic Fd-3m space group. V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent C(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent V(1) and six equivalent Fe(2) atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, edges with six equivalent C(1)V6 octahedra, faces with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)V6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent V(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeV6Fe6 cuboctahedra that share corners with three equivalent Fe(1)V6Fe6 cuboctahedra, corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with three equivalent C(1)V6 octahedra, faces with four equivalent Fe(1)V6Fe6 cuboctahedra, faces with nine equivalent Fe(2)V6Fe6 cuboctahedra, and faces with three equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles are 42°. C(1) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with six equivalent C(1)V6 octahedra, edges with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with six equivalent Fe(2)V6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_V3Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.580
_cell_length_b   7.580
_cell_length_c   7.580
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   307.982
_cell_formula_units_Z   4
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
  V  V0  1  0.806  0.806  0.194  1.0
  V  V1  1  0.194  0.194  0.806  1.0
  V  V2  1  0.806  0.194  0.806  1.0
  V  V3  1  0.194  0.806  0.194  1.0
  V  V4  1  0.194  0.806  0.806  1.0
  V  V5  1  0.806  0.194  0.194  1.0
  V  V6  1  0.444  0.444  0.056  1.0
  V  V7  1  0.056  0.056  0.444  1.0
  V  V8  1  0.444  0.056  0.444  1.0
  V  V9  1  0.056  0.444  0.056  1.0
  V  V10  1  0.056  0.444  0.444  1.0
  V  V11  1  0.444  0.056  0.056  1.0
  Fe  Fe12  1  0.125  0.625  0.625  1.0
  Fe  Fe13  1  0.625  0.125  0.625  1.0
  Fe  Fe14  1  0.625  0.625  0.125  1.0
  Fe  Fe15  1  0.625  0.625  0.625  1.0
  Fe  Fe16  1  0.739  0.420  0.420  1.0
  Fe  Fe17  1  0.420  0.739  0.420  1.0
  Fe  Fe18  1  0.420  0.420  0.739  1.0
  Fe  Fe19  1  0.420  0.420  0.420  1.0
  Fe  Fe20  1  0.511  0.830  0.830  1.0
  Fe  Fe21  1  0.830  0.511  0.830  1.0
  Fe  Fe22  1  0.830  0.830  0.511  1.0
  Fe  Fe23  1  0.830  0.830  0.830  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
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The compound described by V3Fe3C crystallizes in the cubic Fd-3m space group. V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent C(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent V(1) and six equivalent Fe(2) atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, edges with six equivalent C(1)V6 octahedra, faces with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)V6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent V(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeV6Fe6 cuboctahedra that share corners with three equivalent Fe(1)V6Fe6 cuboctahedra, corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with three equivalent C(1)V6 octahedra, faces with four equivalent Fe(1)V6Fe6 cuboctahedra, faces with nine equivalent Fe(2)V6Fe6 cuboctahedra, and faces with three equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles are 42°. C(1) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Fe(2)V6Fe6 cuboctahedra, corners with six equivalent C(1)V6 octahedra, edges with six equivalent Fe(1)V6Fe6 cuboctahedra, and faces with six equivalent Fe(2)V6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_V3Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.580
_cell_length_b   7.580
_cell_length_c   7.580
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   307.982
_cell_formula_units_Z   4
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
  V  V0  1  0.806  0.806  0.194  1.0
  V  V1  1  0.194  0.194  0.806  1.0
  V  V2  1  0.806  0.194  0.806  1.0
  V  V3  1  0.194  0.806  0.194  1.0
  V  V4  1  0.194  0.806  0.806  1.0
  V  V5  1  0.806  0.194  0.194  1.0
  V  V6  1  0.444  0.444  0.056  1.0
  V  V7  1  0.056  0.056  0.444  1.0
  V  V8  1  0.444  0.056  0.444  1.0
  V  V9  1  0.056  0.444  0.056  1.0
  V  V10  1  0.056  0.444  0.444  1.0
  V  V11  1  0.444  0.056  0.056  1.0
  Fe  Fe12  1  0.125  0.625  0.625  1.0
  Fe  Fe13  1  0.625  0.125  0.625  1.0
  Fe  Fe14  1  0.625  0.625  0.125  1.0
  Fe  Fe15  1  0.625  0.625  0.625  1.0
  Fe  Fe16  1  0.739  0.420  0.420  1.0
  Fe  Fe17  1  0.420  0.739  0.420  1.0
  Fe  Fe18  1  0.420  0.420  0.739  1.0
  Fe  Fe19  1  0.420  0.420  0.420  1.0
  Fe  Fe20  1  0.511  0.830  0.830  1.0
  Fe  Fe21  1  0.830  0.511  0.830  1.0
  Fe  Fe22  1  0.830  0.830  0.511  1.0
  Fe  Fe23  1  0.830  0.830  0.830  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
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