The material described by Mg3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2), one N(3), 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 to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing MgN5 square pyramids. In the third Mg site, Mg(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one Mg(3), three equivalent Mg(1), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(1)Mg5Fe octahedra, corners with three equivalent N(3)Mg4Fe trigonal bipyramids, edges with two equivalent N(1)Mg5Fe octahedra, edges with four equivalent N(2)Mg5Fe octahedra, and edges with two equivalent N(3)Mg4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second N site, N(2) is bonded to one Mg(1), one Mg(3), three equivalent Mg(2), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(2)Mg5Fe octahedra,  a cornercorner with one N(3)Mg4Fe trigonal bipyramid, edges with two equivalent N(2)Mg5Fe octahedra, edges with four equivalent N(1)Mg5Fe octahedra, and edges with three equivalent N(3)Mg4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third N site, N(3) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), and one Fe(1) atom to form distorted NMg4Fe trigonal bipyramids that share  a cornercorner with one N(2)Mg5Fe octahedra, corners with three equivalent N(1)Mg5Fe octahedra, corners with two equivalent N(3)Mg4Fe trigonal bipyramids, edges with two equivalent N(1)Mg5Fe octahedra, and edges with three equivalent N(2)Mg5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-60°. is represented by the CIF card [CIF]
data_Mg3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   6.133
_cell_length_c   4.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.093
_symmetry_Int_Tables_number   1
_cell_volume   164.884
_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  0.867  0.605  0.250  1.0
  Mg  Mg1  1  0.885  0.095  0.250  1.0
  Mg  Mg2  1  0.371  0.189  0.250  1.0
  Mg  Mg3  1  0.133  0.395  0.750  1.0
  Mg  Mg4  1  0.115  0.905  0.750  1.0
  Mg  Mg5  1  0.629  0.811  0.750  1.0
  Fe  Fe6  1  0.682  0.302  0.750  1.0
  Fe  Fe7  1  0.318  0.698  0.250  1.0
  N  N8  1  0.851  0.580  0.750  1.0
  N  N9  1  0.871  0.111  0.750  1.0
  N  N10  1  0.399  0.193  0.750  1.0
  N  N11  1  0.149  0.420  0.250  1.0
  N  N12  1  0.129  0.889  0.250  1.0
  N  N13  1  0.601  0.807  0.250  1.0
[/CIF]
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The material described by Mg3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2), one N(3), 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 to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing MgN5 square pyramids. In the third Mg site, Mg(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one Mg(3), three equivalent Mg(1), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(1)Mg5Fe octahedra, corners with three equivalent N(3)Mg4Fe trigonal bipyramids, edges with two equivalent N(1)Mg5Fe octahedra, edges with four equivalent N(2)Mg5Fe octahedra, and edges with two equivalent N(3)Mg4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second N site, N(2) is bonded to one Mg(1), one Mg(3), three equivalent Mg(2), and one Fe(1) atom to form NMg5Fe octahedra that share corners with two equivalent N(2)Mg5Fe octahedra,  a cornercorner with one N(3)Mg4Fe trigonal bipyramid, edges with two equivalent N(2)Mg5Fe octahedra, edges with four equivalent N(1)Mg5Fe octahedra, and edges with three equivalent N(3)Mg4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third N site, N(3) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), and one Fe(1) atom to form distorted NMg4Fe trigonal bipyramids that share  a cornercorner with one N(2)Mg5Fe octahedra, corners with three equivalent N(1)Mg5Fe octahedra, corners with two equivalent N(3)Mg4Fe trigonal bipyramids, edges with two equivalent N(1)Mg5Fe octahedra, and edges with three equivalent N(2)Mg5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-60°. is represented by the CIF card [CIF]
data_Mg3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   6.133
_cell_length_c   4.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.093
_symmetry_Int_Tables_number   1
_cell_volume   164.884
_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  0.867  0.605  0.250  1.0
  Mg  Mg1  1  0.885  0.095  0.250  1.0
  Mg  Mg2  1  0.371  0.189  0.250  1.0
  Mg  Mg3  1  0.133  0.395  0.750  1.0
  Mg  Mg4  1  0.115  0.905  0.750  1.0
  Mg  Mg5  1  0.629  0.811  0.750  1.0
  Fe  Fe6  1  0.682  0.302  0.750  1.0
  Fe  Fe7  1  0.318  0.698  0.250  1.0
  N  N8  1  0.851  0.580  0.750  1.0
  N  N9  1  0.871  0.111  0.750  1.0
  N  N10  1  0.399  0.193  0.750  1.0
  N  N11  1  0.149  0.420  0.250  1.0
  N  N12  1  0.129  0.889  0.250  1.0
  N  N13  1  0.601  0.807  0.250  1.0
[/CIF]
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