The structure described by CrFe2N3 crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Fe(1)N4 trigonal pyramids. Fe(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted FeN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Fe(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form NCr2Fe2 tetrahedra that share corners with two equivalent N(2)Cr2Fe2 tetrahedra and corners with ten equivalent N(1)CrFe3 trigonal pyramids. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Fe(1) atoms to form NCrFe3 trigonal pyramids that share corners with five equivalent N(2)Cr2Fe2 tetrahedra and corners with seven equivalent N(1)CrFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_CrFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.232
_cell_length_b   5.129
_cell_length_c   4.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.350
_symmetry_Int_Tables_number   1
_cell_volume   114.412
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.000  0.670  0.526  1.0
  Cr  Cr1  1  0.000  0.330  0.026  1.0
  Fe  Fe2  1  0.378  0.382  0.476  1.0
  Fe  Fe3  1  0.622  0.004  0.476  1.0
  Fe  Fe4  1  0.622  0.618  0.976  1.0
  Fe  Fe5  1  0.378  0.996  0.976  1.0
  N  N6  1  0.295  0.290  0.845  1.0
  N  N7  1  0.705  0.995  0.845  1.0
  N  N8  1  0.705  0.710  0.345  1.0
  N  N9  1  0.295  0.005  0.345  1.0
  N  N10  1  0.000  0.671  0.904  1.0
  N  N11  1  0.000  0.329  0.404  1.0
[/CIF]
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The structure described by CrFe2N3 crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Fe(1)N4 trigonal pyramids. Fe(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted FeN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Fe(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form NCr2Fe2 tetrahedra that share corners with two equivalent N(2)Cr2Fe2 tetrahedra and corners with ten equivalent N(1)CrFe3 trigonal pyramids. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Fe(1) atoms to form NCrFe3 trigonal pyramids that share corners with five equivalent N(2)Cr2Fe2 tetrahedra and corners with seven equivalent N(1)CrFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_CrFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.232
_cell_length_b   5.129
_cell_length_c   4.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.350
_symmetry_Int_Tables_number   1
_cell_volume   114.412
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.000  0.670  0.526  1.0
  Cr  Cr1  1  0.000  0.330  0.026  1.0
  Fe  Fe2  1  0.378  0.382  0.476  1.0
  Fe  Fe3  1  0.622  0.004  0.476  1.0
  Fe  Fe4  1  0.622  0.618  0.976  1.0
  Fe  Fe5  1  0.378  0.996  0.976  1.0
  N  N6  1  0.295  0.290  0.845  1.0
  N  N7  1  0.705  0.995  0.845  1.0
  N  N8  1  0.705  0.710  0.345  1.0
  N  N9  1  0.295  0.005  0.345  1.0
  N  N10  1  0.000  0.671  0.904  1.0
  N  N11  1  0.000  0.329  0.404  1.0
[/CIF]
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