The compound described by Mg3(FeN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted MgN6 octahedra that share corners with four equivalent Fe(1)N4 tetrahedra, edges with two equivalent Mg(2)N6 octahedra, and edges 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 two equivalent Mg(2)N6 octahedra, corners with two equivalent Fe(1)N4 tetrahedra, edges with two equivalent Mg(2)N6 octahedra, and  an edgeedge with one Fe(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-65°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Mg(2), four equivalent Mg(1), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mg3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   7.584
_cell_length_c   5.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.343
_cell_angle_gamma   128.267
_symmetry_Int_Tables_number   1
_cell_volume   187.027
_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  0.230  0.986  0.048  1.0
  Mg  Mg1  1  0.770  0.756  0.452  1.0
  Mg  Mg2  1  0.770  0.014  0.952  1.0
  Mg  Mg3  1  0.230  0.244  0.548  1.0
  Mg  Mg4  1  0.000  0.604  0.750  1.0
  Mg  Mg5  1  0.000  0.396  0.250  1.0
  Fe  Fe6  1  0.595  0.171  0.607  1.0
  Fe  Fe7  1  0.405  0.576  0.893  1.0
  Fe  Fe8  1  0.405  0.829  0.393  1.0
  Fe  Fe9  1  0.595  0.424  0.107  1.0
  N  N10  1  0.212  0.937  0.518  1.0
  N  N11  1  0.788  0.724  0.982  1.0
  N  N12  1  0.788  0.063  0.482  1.0
  N  N13  1  0.212  0.276  0.018  1.0
  N  N14  1  0.686  0.260  0.946  1.0
  N  N15  1  0.314  0.574  0.554  1.0
  N  N16  1  0.314  0.740  0.054  1.0
  N  N17  1  0.686  0.426  0.446  1.0
[/CIF]
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The compound described by Mg3(FeN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted MgN6 octahedra that share corners with four equivalent Fe(1)N4 tetrahedra, edges with two equivalent Mg(2)N6 octahedra, and edges 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 two equivalent Mg(2)N6 octahedra, corners with two equivalent Fe(1)N4 tetrahedra, edges with two equivalent Mg(2)N6 octahedra, and  an edgeedge with one Fe(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-65°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Mg(2), four equivalent Mg(1), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mg3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   7.584
_cell_length_c   5.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.343
_cell_angle_gamma   128.267
_symmetry_Int_Tables_number   1
_cell_volume   187.027
_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  0.230  0.986  0.048  1.0
  Mg  Mg1  1  0.770  0.756  0.452  1.0
  Mg  Mg2  1  0.770  0.014  0.952  1.0
  Mg  Mg3  1  0.230  0.244  0.548  1.0
  Mg  Mg4  1  0.000  0.604  0.750  1.0
  Mg  Mg5  1  0.000  0.396  0.250  1.0
  Fe  Fe6  1  0.595  0.171  0.607  1.0
  Fe  Fe7  1  0.405  0.576  0.893  1.0
  Fe  Fe8  1  0.405  0.829  0.393  1.0
  Fe  Fe9  1  0.595  0.424  0.107  1.0
  N  N10  1  0.212  0.937  0.518  1.0
  N  N11  1  0.788  0.724  0.982  1.0
  N  N12  1  0.788  0.063  0.482  1.0
  N  N13  1  0.212  0.276  0.018  1.0
  N  N14  1  0.686  0.260  0.946  1.0
  N  N15  1  0.314  0.574  0.554  1.0
  N  N16  1  0.314  0.740  0.054  1.0
  N  N17  1  0.686  0.426  0.446  1.0
[/CIF]
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