The material structure described by Fe3C is Upper Bainite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to two equivalent C(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to two equivalent C(1) atoms. C(1) is bonded to two equivalent Fe(2) and four equivalent Fe(1) atoms to form corner-sharing CFe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. is represented by the CIF card [CIF]
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.657
_cell_length_b   5.047
_cell_length_c   7.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.514
_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
  Fe  Fe0  1  0.347  0.169  0.422  1.0
  Fe  Fe1  1  0.153  0.669  0.078  1.0
  Fe  Fe2  1  0.847  0.331  0.922  1.0
  Fe  Fe3  1  0.340  0.450  0.750  1.0
  Fe  Fe4  1  0.153  0.669  0.422  1.0
  Fe  Fe5  1  0.347  0.169  0.078  1.0
  Fe  Fe6  1  0.160  0.950  0.750  1.0
  Fe  Fe7  1  0.653  0.831  0.922  1.0
  Fe  Fe8  1  0.847  0.331  0.578  1.0
  Fe  Fe9  1  0.660  0.550  0.250  1.0
  Fe  Fe10  1  0.653  0.831  0.578  1.0
  Fe  Fe11  1  0.840  0.050  0.250  1.0
  C  C12  1  0.000  0.000  0.500  1.0
  C  C13  1  0.500  0.500  0.500  1.0
  C  C14  1  0.500  0.500  0.000  1.0
  C  C15  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Fe3C is Upper Bainite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to two equivalent C(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to two equivalent C(1) atoms. C(1) is bonded to two equivalent Fe(2) and four equivalent Fe(1) atoms to form corner-sharing CFe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. is represented by the CIF card [CIF]
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.657
_cell_length_b   5.047
_cell_length_c   7.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.514
_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
  Fe  Fe0  1  0.347  0.169  0.422  1.0
  Fe  Fe1  1  0.153  0.669  0.078  1.0
  Fe  Fe2  1  0.847  0.331  0.922  1.0
  Fe  Fe3  1  0.340  0.450  0.750  1.0
  Fe  Fe4  1  0.153  0.669  0.422  1.0
  Fe  Fe5  1  0.347  0.169  0.078  1.0
  Fe  Fe6  1  0.160  0.950  0.750  1.0
  Fe  Fe7  1  0.653  0.831  0.922  1.0
  Fe  Fe8  1  0.847  0.331  0.578  1.0
  Fe  Fe9  1  0.660  0.550  0.250  1.0
  Fe  Fe10  1  0.653  0.831  0.578  1.0
  Fe  Fe11  1  0.840  0.050  0.250  1.0
  C  C12  1  0.000  0.000  0.500  1.0
  C  C13  1  0.500  0.500  0.500  1.0
  C  C14  1  0.500  0.500  0.000  1.0
  C  C15  1  0.000  0.000  0.000  1.0
[/CIF]
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