The material described by MgFe5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MgN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NMgFe5 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. is represented by the CIF file [CIF]
data_MgFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   6.044
_cell_length_c   4.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.305
_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
  Mg  Mg0  1  0.750  0.250  0.724  1.0
  Mg  Mg1  1  0.250  0.750  0.276  1.0
  Fe  Fe2  1  0.574  0.466  0.254  1.0
  Fe  Fe3  1  0.926  0.466  0.254  1.0
  Fe  Fe4  1  0.574  0.034  0.254  1.0
  Fe  Fe5  1  0.926  0.034  0.254  1.0
  Fe  Fe6  1  0.426  0.534  0.746  1.0
  Fe  Fe7  1  0.074  0.534  0.746  1.0
  Fe  Fe8  1  0.426  0.966  0.746  1.0
  Fe  Fe9  1  0.074  0.966  0.746  1.0
  Fe  Fe10  1  0.750  0.750  0.688  1.0
  Fe  Fe11  1  0.250  0.250  0.312  1.0
  N  N12  1  0.750  0.966  0.979  1.0
  N  N13  1  0.750  0.534  0.979  1.0
  N  N14  1  0.250  0.034  0.021  1.0
  N  N15  1  0.250  0.466  0.021  1.0
  N  N16  1  0.526  0.750  0.456  1.0
  N  N17  1  0.974  0.750  0.456  1.0
  N  N18  1  0.474  0.250  0.544  1.0
  N  N19  1  0.026  0.250  0.544  1.0
[/CIF]
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The material described by MgFe5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MgN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NMgFe5 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. is represented by the CIF file [CIF]
data_MgFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   6.044
_cell_length_c   4.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.305
_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
  Mg  Mg0  1  0.750  0.250  0.724  1.0
  Mg  Mg1  1  0.250  0.750  0.276  1.0
  Fe  Fe2  1  0.574  0.466  0.254  1.0
  Fe  Fe3  1  0.926  0.466  0.254  1.0
  Fe  Fe4  1  0.574  0.034  0.254  1.0
  Fe  Fe5  1  0.926  0.034  0.254  1.0
  Fe  Fe6  1  0.426  0.534  0.746  1.0
  Fe  Fe7  1  0.074  0.534  0.746  1.0
  Fe  Fe8  1  0.426  0.966  0.746  1.0
  Fe  Fe9  1  0.074  0.966  0.746  1.0
  Fe  Fe10  1  0.750  0.750  0.688  1.0
  Fe  Fe11  1  0.250  0.250  0.312  1.0
  N  N12  1  0.750  0.966  0.979  1.0
  N  N13  1  0.750  0.534  0.979  1.0
  N  N14  1  0.250  0.034  0.021  1.0
  N  N15  1  0.250  0.466  0.021  1.0
  N  N16  1  0.526  0.750  0.456  1.0
  N  N17  1  0.974  0.750  0.456  1.0
  N  N18  1  0.474  0.250  0.544  1.0
  N  N19  1  0.026  0.250  0.544  1.0
[/CIF]
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