The crystal structure described by Mg5FeN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Fe(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5FeN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.148
_cell_length_b   6.711
_cell_length_c   5.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.236
_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  0.552  0.503  0.249  1.0
  Mg  Mg1  1  0.948  0.503  0.249  1.0
  Mg  Mg2  1  0.552  0.997  0.249  1.0
  Mg  Mg3  1  0.948  0.997  0.249  1.0
  Mg  Mg4  1  0.448  0.497  0.751  1.0
  Mg  Mg5  1  0.052  0.497  0.751  1.0
  Mg  Mg6  1  0.448  0.003  0.751  1.0
  Mg  Mg7  1  0.052  0.003  0.751  1.0
  Mg  Mg8  1  0.750  0.750  0.720  1.0
  Mg  Mg9  1  0.250  0.250  0.280  1.0
  Fe  Fe10  1  0.750  0.250  0.712  1.0
  Fe  Fe11  1  0.250  0.750  0.288  1.0
  N  N12  1  0.750  0.005  0.950  1.0
  N  N13  1  0.750  0.495  0.950  1.0
  N  N14  1  0.250  0.995  0.050  1.0
  N  N15  1  0.250  0.505  0.050  1.0
  N  N16  1  0.500  0.750  0.504  1.0
  N  N17  1  0.000  0.750  0.504  1.0
  N  N18  1  0.500  0.250  0.496  1.0
  N  N19  1  1.000  0.250  0.496  1.0
[/CIF]
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The crystal structure described by Mg5FeN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Fe(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5FeN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.148
_cell_length_b   6.711
_cell_length_c   5.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.236
_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  0.552  0.503  0.249  1.0
  Mg  Mg1  1  0.948  0.503  0.249  1.0
  Mg  Mg2  1  0.552  0.997  0.249  1.0
  Mg  Mg3  1  0.948  0.997  0.249  1.0
  Mg  Mg4  1  0.448  0.497  0.751  1.0
  Mg  Mg5  1  0.052  0.497  0.751  1.0
  Mg  Mg6  1  0.448  0.003  0.751  1.0
  Mg  Mg7  1  0.052  0.003  0.751  1.0
  Mg  Mg8  1  0.750  0.750  0.720  1.0
  Mg  Mg9  1  0.250  0.250  0.280  1.0
  Fe  Fe10  1  0.750  0.250  0.712  1.0
  Fe  Fe11  1  0.250  0.750  0.288  1.0
  N  N12  1  0.750  0.005  0.950  1.0
  N  N13  1  0.750  0.495  0.950  1.0
  N  N14  1  0.250  0.995  0.050  1.0
  N  N15  1  0.250  0.505  0.050  1.0
  N  N16  1  0.500  0.750  0.504  1.0
  N  N17  1  0.000  0.750  0.504  1.0
  N  N18  1  0.500  0.250  0.496  1.0
  N  N19  1  1.000  0.250  0.496  1.0
[/CIF]
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