The material described by Mg8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MgN5 trigonal bipyramids. In the fourth Mg site, Mg(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing MgN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(4), two equivalent Mg(1), two equivalent Mg(3), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), and one Fe(2) atom. In the third N site, N(3) is bonded to one Mg(2), one Mg(3), three equivalent Mg(4), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles range from 12-63°. In the fourth N site, N(4) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_Mg8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.606
_cell_length_b   4.358
_cell_length_c   6.567
_cell_angle_alpha   90.000
_cell_angle_beta   74.975
_cell_angle_gamma   75.332
_symmetry_Int_Tables_number   1
_cell_volume   229.598
_cell_formula_units_Z   1
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  0.055  0.972  0.758  1.0
  Mg  Mg1  1  0.945  0.028  0.242  1.0
  Mg  Mg2  1  0.684  0.658  0.472  1.0
  Mg  Mg3  1  0.316  0.342  0.528  1.0
  Mg  Mg4  1  0.822  0.589  0.969  1.0
  Mg  Mg5  1  0.178  0.411  0.031  1.0
  Mg  Mg6  1  0.609  0.195  0.808  1.0
  Mg  Mg7  1  0.391  0.805  0.192  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.378  0.811  0.784  1.0
  Fe  Fe10  1  0.622  0.189  0.216  1.0
  N  N11  1  0.204  0.898  0.011  1.0
  N  N12  1  0.796  0.102  0.989  1.0
  N  N13  1  0.338  0.831  0.538  1.0
  N  N14  1  0.662  0.169  0.462  1.0
  N  N15  1  0.580  0.710  0.822  1.0
  N  N16  1  0.420  0.290  0.178  1.0
  N  N17  1  0.063  0.468  0.747  1.0
  N  N18  1  0.937  0.532  0.253  1.0
[/CIF]
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The material described by Mg8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MgN5 trigonal bipyramids. In the fourth Mg site, Mg(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing MgN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(4), two equivalent Mg(1), two equivalent Mg(3), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), and one Fe(2) atom. In the third N site, N(3) is bonded to one Mg(2), one Mg(3), three equivalent Mg(4), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles range from 12-63°. In the fourth N site, N(4) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_Mg8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.606
_cell_length_b   4.358
_cell_length_c   6.567
_cell_angle_alpha   90.000
_cell_angle_beta   74.975
_cell_angle_gamma   75.332
_symmetry_Int_Tables_number   1
_cell_volume   229.598
_cell_formula_units_Z   1
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  0.055  0.972  0.758  1.0
  Mg  Mg1  1  0.945  0.028  0.242  1.0
  Mg  Mg2  1  0.684  0.658  0.472  1.0
  Mg  Mg3  1  0.316  0.342  0.528  1.0
  Mg  Mg4  1  0.822  0.589  0.969  1.0
  Mg  Mg5  1  0.178  0.411  0.031  1.0
  Mg  Mg6  1  0.609  0.195  0.808  1.0
  Mg  Mg7  1  0.391  0.805  0.192  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.378  0.811  0.784  1.0
  Fe  Fe10  1  0.622  0.189  0.216  1.0
  N  N11  1  0.204  0.898  0.011  1.0
  N  N12  1  0.796  0.102  0.989  1.0
  N  N13  1  0.338  0.831  0.538  1.0
  N  N14  1  0.662  0.169  0.462  1.0
  N  N15  1  0.580  0.710  0.822  1.0
  N  N16  1  0.420  0.290  0.178  1.0
  N  N17  1  0.063  0.468  0.747  1.0
  N  N18  1  0.937  0.532  0.253  1.0
[/CIF]
.