The compound described by Mg(Mn5N4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Mn site, Mn(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the third Mn site, Mn(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 MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the fifth Mn site, Mn(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(5), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one N(3)MgMn5 octahedra, corners with two equivalent N(1)Mn6 octahedra, corners with two equivalent N(2)Mn6 octahedra,  an edgeedge with one N(1)Mn6 octahedra,  an edgeedge with one N(2)Mn6 octahedra, edges with two equivalent N(3)MgMn5 octahedra, and edges with four equivalent N(4)MgMn5 octahedra. The corner-sharing octahedral tilt angles range from 4-25°. In the second N site, N(2) is bonded to one Mn(1), one Mn(2), one Mn(5), and three equivalent Mn(3) atoms to form NMn6 octahedra that share  a cornercorner with one N(4)MgMn5 octahedra, corners with two equivalent N(1)Mn6 octahedra, corners with two equivalent N(2)Mn6 octahedra,  an edgeedge with one N(1)Mn6 octahedra, edges with two equivalent N(4)MgMn5 octahedra, edges with two equivalent N(2)Mn6 octahedra, and edges with three equivalent N(3)MgMn5 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third N site, N(3) is bonded to one Mg(1), one Mn(1), one Mn(3), one Mn(4), and two equivalent Mn(5) atoms to form NMgMn5 octahedra that share  a cornercorner with one N(4)MgMn5 octahedra,  a cornercorner with one N(1)Mn6 octahedra, corners with three equivalent N(3)MgMn5 octahedra, edges with two equivalent N(4)MgMn5 octahedra, edges with two equivalent N(1)Mn6 octahedra, and edges with three equivalent N(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the fourth N site, N(4) is bonded to one Mg(1), one Mn(3), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMgMn5 octahedra that share  a cornercorner with one N(3)MgMn5 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with three equivalent N(4)MgMn5 octahedra,  an edgeedge with one N(4)MgMn5 octahedra, edges with two equivalent N(3)MgMn5 octahedra, edges with two equivalent N(2)Mn6 octahedra, and edges with four equivalent N(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mn5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   4.074
_cell_length_c   6.634
_cell_angle_alpha   90.000
_cell_angle_beta   73.202
_cell_angle_gamma   74.397
_symmetry_Int_Tables_number   1
_cell_volume   188.018
_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
  Mn  Mn1  1  0.435  0.783  0.823  1.0
  Mn  Mn2  1  0.565  0.217  0.177  1.0
  Mn  Mn3  1  0.084  0.958  0.782  1.0
  Mn  Mn4  1  0.916  0.042  0.218  1.0
  Mn  Mn5  1  0.641  0.680  0.421  1.0
  Mn  Mn6  1  0.359  0.320  0.579  1.0
  Mn  Mn7  1  0.804  0.598  0.965  1.0
  Mn  Mn8  1  0.196  0.402  0.035  1.0
  Mn  Mn9  1  0.300  0.850  0.287  1.0
  Mn  Mn10  1  0.700  0.150  0.713  1.0
  N  N11  1  0.198  0.901  0.046  1.0
  N  N12  1  0.802  0.099  0.954  1.0
  N  N13  1  0.352  0.824  0.572  1.0
  N  N14  1  0.648  0.176  0.428  1.0
  N  N15  1  0.708  0.646  0.708  1.0
  N  N16  1  0.292  0.354  0.292  1.0
  N  N17  1  0.904  0.548  0.223  1.0
  N  N18  1  0.096  0.452  0.777  1.0
[/CIF]
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The compound described by Mg(Mn5N4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Mn site, Mn(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the third Mn site, Mn(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 MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the fifth Mn site, Mn(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(5), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one N(3)MgMn5 octahedra, corners with two equivalent N(1)Mn6 octahedra, corners with two equivalent N(2)Mn6 octahedra,  an edgeedge with one N(1)Mn6 octahedra,  an edgeedge with one N(2)Mn6 octahedra, edges with two equivalent N(3)MgMn5 octahedra, and edges with four equivalent N(4)MgMn5 octahedra. The corner-sharing octahedral tilt angles range from 4-25°. In the second N site, N(2) is bonded to one Mn(1), one Mn(2), one Mn(5), and three equivalent Mn(3) atoms to form NMn6 octahedra that share  a cornercorner with one N(4)MgMn5 octahedra, corners with two equivalent N(1)Mn6 octahedra, corners with two equivalent N(2)Mn6 octahedra,  an edgeedge with one N(1)Mn6 octahedra, edges with two equivalent N(4)MgMn5 octahedra, edges with two equivalent N(2)Mn6 octahedra, and edges with three equivalent N(3)MgMn5 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third N site, N(3) is bonded to one Mg(1), one Mn(1), one Mn(3), one Mn(4), and two equivalent Mn(5) atoms to form NMgMn5 octahedra that share  a cornercorner with one N(4)MgMn5 octahedra,  a cornercorner with one N(1)Mn6 octahedra, corners with three equivalent N(3)MgMn5 octahedra, edges with two equivalent N(4)MgMn5 octahedra, edges with two equivalent N(1)Mn6 octahedra, and edges with three equivalent N(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the fourth N site, N(4) is bonded to one Mg(1), one Mn(3), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMgMn5 octahedra that share  a cornercorner with one N(3)MgMn5 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with three equivalent N(4)MgMn5 octahedra,  an edgeedge with one N(4)MgMn5 octahedra, edges with two equivalent N(3)MgMn5 octahedra, edges with two equivalent N(2)Mn6 octahedra, and edges with four equivalent N(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mn5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   4.074
_cell_length_c   6.634
_cell_angle_alpha   90.000
_cell_angle_beta   73.202
_cell_angle_gamma   74.397
_symmetry_Int_Tables_number   1
_cell_volume   188.018
_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
  Mn  Mn1  1  0.435  0.783  0.823  1.0
  Mn  Mn2  1  0.565  0.217  0.177  1.0
  Mn  Mn3  1  0.084  0.958  0.782  1.0
  Mn  Mn4  1  0.916  0.042  0.218  1.0
  Mn  Mn5  1  0.641  0.680  0.421  1.0
  Mn  Mn6  1  0.359  0.320  0.579  1.0
  Mn  Mn7  1  0.804  0.598  0.965  1.0
  Mn  Mn8  1  0.196  0.402  0.035  1.0
  Mn  Mn9  1  0.300  0.850  0.287  1.0
  Mn  Mn10  1  0.700  0.150  0.713  1.0
  N  N11  1  0.198  0.901  0.046  1.0
  N  N12  1  0.802  0.099  0.954  1.0
  N  N13  1  0.352  0.824  0.572  1.0
  N  N14  1  0.648  0.176  0.428  1.0
  N  N15  1  0.708  0.646  0.708  1.0
  N  N16  1  0.292  0.354  0.292  1.0
  N  N17  1  0.904  0.548  0.223  1.0
  N  N18  1  0.096  0.452  0.777  1.0
[/CIF]
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