The crystal structure described by Mg9(MnN4)2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Mg site, Mg(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. In the third Mg site, Mg(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing MgN5 square pyramids. In the fourth Mg site, Mg(4) 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 square pyramids. In the fifth Mg site, Mg(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Mn(1) is bonded in a distorted 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(5), two equivalent Mg(2), two equivalent Mg(4), and one Mn(1) atom to form distorted NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg5Mn octahedra,  an edgeedge with one N(1)Mg5Mn octahedra,  an edgeedge with one N(2)Mg5Mn octahedra, and edges with four equivalent N(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 3-20°. In the second N site, N(2) is bonded to one Mg(2), one Mg(5), three equivalent Mg(3), and one Mn(1) atom to form distorted NMg5Mn octahedra that share  a cornercorner with one N(4)Mg6 octahedra, corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg5Mn octahedra,  an edgeedge with one N(1)Mg5Mn octahedra, edges with two equivalent N(2)Mg5Mn octahedra, and edges with two equivalent N(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 3-20°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(5), and one Mn(1) atom. In the fourth N site, N(4) is bonded to one Mg(1), one Mg(3), two equivalent Mg(2), and two equivalent Mg(4) atoms to form NMg6 octahedra that share  a cornercorner with one N(2)Mg5Mn octahedra, corners with three equivalent N(4)Mg6 octahedra,  an edgeedge with one N(4)Mg6 octahedra, edges with two equivalent N(2)Mg5Mn octahedra, and edges with four equivalent N(1)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg9(MnN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.207
_cell_length_b   4.369
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   72.793
_cell_angle_gamma   74.564
_symmetry_Int_Tables_number   1
_cell_volume   232.329
_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
  Mg  Mg1  1  0.078  0.961  0.785  1.0
  Mg  Mg2  1  0.922  0.039  0.215  1.0
  Mg  Mg3  1  0.660  0.670  0.426  1.0
  Mg  Mg4  1  0.340  0.330  0.574  1.0
  Mg  Mg5  1  0.813  0.593  0.960  1.0
  Mg  Mg6  1  0.187  0.407  0.040  1.0
  Mg  Mg7  1  0.338  0.831  0.260  1.0
  Mg  Mg8  1  0.662  0.169  0.740  1.0
  Mn  Mn9  1  0.419  0.790  0.797  1.0
  Mn  Mn10  1  0.581  0.210  0.203  1.0
  N  N11  1  0.223  0.889  0.014  1.0
  N  N12  1  0.777  0.111  0.986  1.0
  N  N13  1  0.358  0.821  0.579  1.0
  N  N14  1  0.642  0.179  0.421  1.0
  N  N15  1  0.657  0.672  0.741  1.0
  N  N16  1  0.343  0.328  0.259  1.0
  N  N17  1  0.930  0.535  0.249  1.0
  N  N18  1  0.070  0.465  0.751  1.0
[/CIF]
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The crystal structure described by Mg9(MnN4)2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Mg site, Mg(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. In the third Mg site, Mg(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing MgN5 square pyramids. In the fourth Mg site, Mg(4) 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 square pyramids. In the fifth Mg site, Mg(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Mn(1) is bonded in a distorted 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(5), two equivalent Mg(2), two equivalent Mg(4), and one Mn(1) atom to form distorted NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg5Mn octahedra,  an edgeedge with one N(1)Mg5Mn octahedra,  an edgeedge with one N(2)Mg5Mn octahedra, and edges with four equivalent N(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 3-20°. In the second N site, N(2) is bonded to one Mg(2), one Mg(5), three equivalent Mg(3), and one Mn(1) atom to form distorted NMg5Mn octahedra that share  a cornercorner with one N(4)Mg6 octahedra, corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg5Mn octahedra,  an edgeedge with one N(1)Mg5Mn octahedra, edges with two equivalent N(2)Mg5Mn octahedra, and edges with two equivalent N(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 3-20°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(5), and one Mn(1) atom. In the fourth N site, N(4) is bonded to one Mg(1), one Mg(3), two equivalent Mg(2), and two equivalent Mg(4) atoms to form NMg6 octahedra that share  a cornercorner with one N(2)Mg5Mn octahedra, corners with three equivalent N(4)Mg6 octahedra,  an edgeedge with one N(4)Mg6 octahedra, edges with two equivalent N(2)Mg5Mn octahedra, and edges with four equivalent N(1)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg9(MnN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.207
_cell_length_b   4.369
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   72.793
_cell_angle_gamma   74.564
_symmetry_Int_Tables_number   1
_cell_volume   232.329
_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
  Mg  Mg1  1  0.078  0.961  0.785  1.0
  Mg  Mg2  1  0.922  0.039  0.215  1.0
  Mg  Mg3  1  0.660  0.670  0.426  1.0
  Mg  Mg4  1  0.340  0.330  0.574  1.0
  Mg  Mg5  1  0.813  0.593  0.960  1.0
  Mg  Mg6  1  0.187  0.407  0.040  1.0
  Mg  Mg7  1  0.338  0.831  0.260  1.0
  Mg  Mg8  1  0.662  0.169  0.740  1.0
  Mn  Mn9  1  0.419  0.790  0.797  1.0
  Mn  Mn10  1  0.581  0.210  0.203  1.0
  N  N11  1  0.223  0.889  0.014  1.0
  N  N12  1  0.777  0.111  0.986  1.0
  N  N13  1  0.358  0.821  0.579  1.0
  N  N14  1  0.642  0.179  0.421  1.0
  N  N15  1  0.657  0.672  0.741  1.0
  N  N16  1  0.343  0.328  0.259  1.0
  N  N17  1  0.930  0.535  0.249  1.0
  N  N18  1  0.070  0.465  0.751  1.0
[/CIF]
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