The crystal structure described by Zr3Fe3C crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a 2-coordinate 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 Zr(1) and six equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, edges with six equivalent C(1)Zr6 octahedra, faces with six equivalent Fe(1)Zr6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with three equivalent Fe(1)Zr6Fe6 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with three equivalent C(1)Zr6 octahedra, faces with four equivalent Fe(1)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 43°. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent Fe(1)Zr6Fe6 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.370
_cell_length_b   8.370
_cell_length_c   8.370
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   414.659
_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
  Zr  Zr0  1  0.799  0.799  0.201  1.0
  Zr  Zr1  1  0.201  0.201  0.799  1.0
  Zr  Zr2  1  0.799  0.201  0.799  1.0
  Zr  Zr3  1  0.201  0.799  0.201  1.0
  Zr  Zr4  1  0.201  0.799  0.799  1.0
  Zr  Zr5  1  0.799  0.201  0.201  1.0
  Zr  Zr6  1  0.451  0.451  0.049  1.0
  Zr  Zr7  1  0.049  0.049  0.451  1.0
  Zr  Zr8  1  0.451  0.049  0.451  1.0
  Zr  Zr9  1  0.049  0.451  0.049  1.0
  Zr  Zr10  1  0.049  0.451  0.451  1.0
  Zr  Zr11  1  0.451  0.049  0.049  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  0.714  0.429  0.429  1.0
  Fe  Fe17  1  0.429  0.714  0.429  1.0
  Fe  Fe18  1  0.429  0.429  0.714  1.0
  Fe  Fe19  1  0.429  0.429  0.429  1.0
  Fe  Fe20  1  0.536  0.821  0.821  1.0
  Fe  Fe21  1  0.821  0.536  0.821  1.0
  Fe  Fe22  1  0.821  0.821  0.536  1.0
  Fe  Fe23  1  0.821  0.821  0.821  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 crystal structure described by Zr3Fe3C crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a 2-coordinate 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 Zr(1) and six equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, edges with six equivalent C(1)Zr6 octahedra, faces with six equivalent Fe(1)Zr6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with three equivalent Fe(1)Zr6Fe6 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with three equivalent C(1)Zr6 octahedra, faces with four equivalent Fe(1)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 43°. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent Fe(1)Zr6Fe6 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.370
_cell_length_b   8.370
_cell_length_c   8.370
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   414.659
_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
  Zr  Zr0  1  0.799  0.799  0.201  1.0
  Zr  Zr1  1  0.201  0.201  0.799  1.0
  Zr  Zr2  1  0.799  0.201  0.799  1.0
  Zr  Zr3  1  0.201  0.799  0.201  1.0
  Zr  Zr4  1  0.201  0.799  0.799  1.0
  Zr  Zr5  1  0.799  0.201  0.201  1.0
  Zr  Zr6  1  0.451  0.451  0.049  1.0
  Zr  Zr7  1  0.049  0.049  0.451  1.0
  Zr  Zr8  1  0.451  0.049  0.451  1.0
  Zr  Zr9  1  0.049  0.451  0.049  1.0
  Zr  Zr10  1  0.049  0.451  0.451  1.0
  Zr  Zr11  1  0.451  0.049  0.049  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  0.714  0.429  0.429  1.0
  Fe  Fe17  1  0.429  0.714  0.429  1.0
  Fe  Fe18  1  0.429  0.429  0.714  1.0
  Fe  Fe19  1  0.429  0.429  0.429  1.0
  Fe  Fe20  1  0.536  0.821  0.821  1.0
  Fe  Fe21  1  0.821  0.536  0.821  1.0
  Fe  Fe22  1  0.821  0.821  0.536  1.0
  Fe  Fe23  1  0.821  0.821  0.821  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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