The material structure described by Mg2FeN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(2), three equivalent Mg(1), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(2)Mg4Fe2 octahedra, corners with two equivalent N(1)Mg5Fe octahedra, edges with three equivalent N(1)Mg5Fe octahedra, and edges with five equivalent N(2)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-34°. In the second N site, N(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form distorted NMg4Fe2 octahedra that share corners with two equivalent N(2)Mg4Fe2 octahedra, corners with two equivalent N(1)Mg5Fe octahedra, edges with two equivalent N(2)Mg4Fe2 octahedra, and edges with five equivalent N(1)Mg5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-34°. is represented by the CIF card [CIF]
data_Mg2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.510
_cell_length_c   6.259
_cell_angle_alpha   63.529
_cell_angle_beta   63.529
_cell_angle_gamma   46.072
_symmetry_Int_Tables_number   1
_cell_volume   119.738
_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  0.323  0.323  0.592  1.0
  Mg  Mg1  1  0.677  0.677  0.408  1.0
  Mg  Mg2  1  0.968  0.968  0.753  1.0
  Mg  Mg3  1  0.032  0.032  0.247  1.0
  Fe  Fe4  1  0.631  0.631  0.875  1.0
  Fe  Fe5  1  0.369  0.369  0.125  1.0
  N  N6  1  0.820  0.820  0.606  1.0
  N  N7  1  0.180  0.180  0.394  1.0
  N  N8  1  0.523  0.523  0.211  1.0
  N  N9  1  0.477  0.477  0.789  1.0
[/CIF]
.
The material structure described by Mg2FeN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(2), three equivalent Mg(1), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(2)Mg4Fe2 octahedra, corners with two equivalent N(1)Mg5Fe octahedra, edges with three equivalent N(1)Mg5Fe octahedra, and edges with five equivalent N(2)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-34°. In the second N site, N(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form distorted NMg4Fe2 octahedra that share corners with two equivalent N(2)Mg4Fe2 octahedra, corners with two equivalent N(1)Mg5Fe octahedra, edges with two equivalent N(2)Mg4Fe2 octahedra, and edges with five equivalent N(1)Mg5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-34°. is represented by the CIF card [CIF]
data_Mg2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.510
_cell_length_c   6.259
_cell_angle_alpha   63.529
_cell_angle_beta   63.529
_cell_angle_gamma   46.072
_symmetry_Int_Tables_number   1
_cell_volume   119.738
_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  0.323  0.323  0.592  1.0
  Mg  Mg1  1  0.677  0.677  0.408  1.0
  Mg  Mg2  1  0.968  0.968  0.753  1.0
  Mg  Mg3  1  0.032  0.032  0.247  1.0
  Fe  Fe4  1  0.631  0.631  0.875  1.0
  Fe  Fe5  1  0.369  0.369  0.125  1.0
  N  N6  1  0.820  0.820  0.606  1.0
  N  N7  1  0.180  0.180  0.394  1.0
  N  N8  1  0.523  0.523  0.211  1.0
  N  N9  1  0.477  0.477  0.789  1.0
[/CIF]
.