The compound described by Mg(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(1) atoms. In the fifth Fe site, Fe(5) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form NFe5 trigonal bipyramids that share corners with two equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(3)MgFe4 trigonal bipyramids, corners with four equivalent N(4)MgFe4 trigonal bipyramids, and  a cornercorner with one N(2)Fe4 trigonal pyramid. In the second N site, N(2) is bonded to one Fe(1) and three equivalent Fe(3) atoms to form distorted NFe4 trigonal pyramids that share  a cornercorner with one N(1)Fe5 trigonal bipyramid, corners with two equivalent N(3)MgFe4 trigonal bipyramids, corners with three equivalent N(4)MgFe4 trigonal bipyramids, corners with two equivalent N(2)Fe4 trigonal pyramids,  an edgeedge with one N(3)MgFe4 trigonal bipyramid, and edges with two equivalent N(2)Fe4 trigonal pyramids. In the third N site, N(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and two equivalent Fe(5) atoms to form NMgFe4 trigonal bipyramids that share  a cornercorner with one N(4)MgFe4 trigonal bipyramid, corners with three equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(3)MgFe4 trigonal bipyramids, corners with two equivalent N(2)Fe4 trigonal pyramids,  an edgeedge with one N(4)MgFe4 trigonal bipyramid, and  an edgeedge with one N(2)Fe4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Mg(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NMgFe4 trigonal bipyramids that share  a cornercorner with one N(3)MgFe4 trigonal bipyramid, corners with three equivalent N(4)MgFe4 trigonal bipyramids, corners with four equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(2)Fe4 trigonal pyramids, and  an edgeedge with one N(3)MgFe4 trigonal bipyramid. is represented by the CIF card [CIF]
data_Mg(Fe5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.736
_cell_length_b   3.198
_cell_length_c   7.697
_cell_angle_alpha   90.000
_cell_angle_beta   66.106
_cell_angle_gamma   79.453
_symmetry_Int_Tables_number   1
_cell_volume   192.635
_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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.456  0.772  0.814  1.0
  Fe  Fe2  1  0.544  0.228  0.186  1.0
  Fe  Fe3  1  0.992  0.004  0.827  1.0
  Fe  Fe4  1  0.008  0.996  0.173  1.0
  Fe  Fe5  1  0.654  0.673  0.476  1.0
  Fe  Fe6  1  0.346  0.327  0.524  1.0
  Fe  Fe7  1  0.803  0.599  0.109  1.0
  Fe  Fe8  1  0.197  0.401  0.891  1.0
  Fe  Fe9  1  0.696  0.152  0.797  1.0
  Fe  Fe10  1  0.304  0.848  0.203  1.0
  N  N11  1  0.235  0.882  0.009  1.0
  N  N12  1  0.765  0.118  0.991  1.0
  N  N13  1  0.407  0.796  0.612  1.0
  N  N14  1  0.593  0.204  0.388  1.0
  N  N15  1  0.700  0.650  0.694  1.0
  N  N16  1  0.300  0.350  0.306  1.0
  N  N17  1  0.104  0.448  0.712  1.0
  N  N18  1  0.896  0.552  0.288  1.0
[/CIF]
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The compound described by Mg(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(1) atoms. In the fifth Fe site, Fe(5) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form NFe5 trigonal bipyramids that share corners with two equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(3)MgFe4 trigonal bipyramids, corners with four equivalent N(4)MgFe4 trigonal bipyramids, and  a cornercorner with one N(2)Fe4 trigonal pyramid. In the second N site, N(2) is bonded to one Fe(1) and three equivalent Fe(3) atoms to form distorted NFe4 trigonal pyramids that share  a cornercorner with one N(1)Fe5 trigonal bipyramid, corners with two equivalent N(3)MgFe4 trigonal bipyramids, corners with three equivalent N(4)MgFe4 trigonal bipyramids, corners with two equivalent N(2)Fe4 trigonal pyramids,  an edgeedge with one N(3)MgFe4 trigonal bipyramid, and edges with two equivalent N(2)Fe4 trigonal pyramids. In the third N site, N(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and two equivalent Fe(5) atoms to form NMgFe4 trigonal bipyramids that share  a cornercorner with one N(4)MgFe4 trigonal bipyramid, corners with three equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(3)MgFe4 trigonal bipyramids, corners with two equivalent N(2)Fe4 trigonal pyramids,  an edgeedge with one N(4)MgFe4 trigonal bipyramid, and  an edgeedge with one N(2)Fe4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Mg(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NMgFe4 trigonal bipyramids that share  a cornercorner with one N(3)MgFe4 trigonal bipyramid, corners with three equivalent N(4)MgFe4 trigonal bipyramids, corners with four equivalent N(1)Fe5 trigonal bipyramids, corners with three equivalent N(2)Fe4 trigonal pyramids, and  an edgeedge with one N(3)MgFe4 trigonal bipyramid. is represented by the CIF card [CIF]
data_Mg(Fe5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.736
_cell_length_b   3.198
_cell_length_c   7.697
_cell_angle_alpha   90.000
_cell_angle_beta   66.106
_cell_angle_gamma   79.453
_symmetry_Int_Tables_number   1
_cell_volume   192.635
_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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.456  0.772  0.814  1.0
  Fe  Fe2  1  0.544  0.228  0.186  1.0
  Fe  Fe3  1  0.992  0.004  0.827  1.0
  Fe  Fe4  1  0.008  0.996  0.173  1.0
  Fe  Fe5  1  0.654  0.673  0.476  1.0
  Fe  Fe6  1  0.346  0.327  0.524  1.0
  Fe  Fe7  1  0.803  0.599  0.109  1.0
  Fe  Fe8  1  0.197  0.401  0.891  1.0
  Fe  Fe9  1  0.696  0.152  0.797  1.0
  Fe  Fe10  1  0.304  0.848  0.203  1.0
  N  N11  1  0.235  0.882  0.009  1.0
  N  N12  1  0.765  0.118  0.991  1.0
  N  N13  1  0.407  0.796  0.612  1.0
  N  N14  1  0.593  0.204  0.388  1.0
  N  N15  1  0.700  0.650  0.694  1.0
  N  N16  1  0.300  0.350  0.306  1.0
  N  N17  1  0.104  0.448  0.712  1.0
  N  N18  1  0.896  0.552  0.288  1.0
[/CIF]
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