The crystal structure described by Mg5MnN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Mn(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Mn(1) atom to form a mixture of edge and corner-sharing NMg5Mn octahedra. The corner-sharing octahedral tilt angles range from 62-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   6.731
_cell_length_c   5.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.792
_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  0.554  0.501  0.250  1.0
  Mg  Mg1  1  0.946  0.501  0.250  1.0
  Mg  Mg2  1  0.554  0.999  0.250  1.0
  Mg  Mg3  1  0.946  0.999  0.250  1.0
  Mg  Mg4  1  0.446  0.499  0.750  1.0
  Mg  Mg5  1  0.054  0.499  0.750  1.0
  Mg  Mg6  1  0.446  0.001  0.750  1.0
  Mg  Mg7  1  0.054  0.001  0.750  1.0
  Mg  Mg8  1  0.750  0.750  0.722  1.0
  Mg  Mg9  1  0.250  0.250  0.278  1.0
  Mn  Mn10  1  0.750  0.250  0.712  1.0
  Mn  Mn11  1  0.250  0.750  0.288  1.0
  N  N12  1  0.750  0.003  0.952  1.0
  N  N13  1  0.750  0.497  0.952  1.0
  N  N14  1  0.250  0.997  0.048  1.0
  N  N15  1  0.250  0.503  0.048  1.0
  N  N16  1  0.503  0.750  0.503  1.0
  N  N17  1  0.997  0.750  0.503  1.0
  N  N18  1  0.497  0.250  0.497  1.0
  N  N19  1  0.003  0.250  0.497  1.0
[/CIF]
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The crystal structure described by Mg5MnN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Mn(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Mn(1) atom to form a mixture of edge and corner-sharing NMg5Mn octahedra. The corner-sharing octahedral tilt angles range from 62-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   6.731
_cell_length_c   5.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.792
_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  0.554  0.501  0.250  1.0
  Mg  Mg1  1  0.946  0.501  0.250  1.0
  Mg  Mg2  1  0.554  0.999  0.250  1.0
  Mg  Mg3  1  0.946  0.999  0.250  1.0
  Mg  Mg4  1  0.446  0.499  0.750  1.0
  Mg  Mg5  1  0.054  0.499  0.750  1.0
  Mg  Mg6  1  0.446  0.001  0.750  1.0
  Mg  Mg7  1  0.054  0.001  0.750  1.0
  Mg  Mg8  1  0.750  0.750  0.722  1.0
  Mg  Mg9  1  0.250  0.250  0.278  1.0
  Mn  Mn10  1  0.750  0.250  0.712  1.0
  Mn  Mn11  1  0.250  0.750  0.288  1.0
  N  N12  1  0.750  0.003  0.952  1.0
  N  N13  1  0.750  0.497  0.952  1.0
  N  N14  1  0.250  0.997  0.048  1.0
  N  N15  1  0.250  0.503  0.048  1.0
  N  N16  1  0.503  0.750  0.503  1.0
  N  N17  1  0.997  0.750  0.503  1.0
  N  N18  1  0.497  0.250  0.497  1.0
  N  N19  1  0.003  0.250  0.497  1.0
[/CIF]
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