The crystal structure described by Mn3N4 crystallizes in the hexagonal P6_3/m space group. Mn(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Mn(1) atoms to form distorted face-sharing NMn6 pentagonal pyramids. In the second N site, N(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   2.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.070
_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
  Mn  Mn0  1  0.550  0.730  0.750  1.0
  Mn  Mn1  1  0.180  0.450  0.750  1.0
  Mn  Mn2  1  0.270  0.820  0.750  1.0
  Mn  Mn3  1  0.450  0.270  0.250  1.0
  Mn  Mn4  1  0.820  0.550  0.250  1.0
  Mn  Mn5  1  0.730  0.180  0.250  1.0
  N  N6  1  0.674  0.990  0.750  1.0
  N  N7  1  0.317  0.326  0.750  1.0
  N  N8  1  0.010  0.683  0.750  1.0
  N  N9  1  0.326  0.010  0.250  1.0
  N  N10  1  0.683  0.674  0.250  1.0
  N  N11  1  0.990  0.317  0.250  1.0
  N  N12  1  0.667  0.333  0.750  1.0
  N  N13  1  0.333  0.667  0.250  1.0
[/CIF]
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The crystal structure described by Mn3N4 crystallizes in the hexagonal P6_3/m space group. Mn(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Mn(1) atoms to form distorted face-sharing NMn6 pentagonal pyramids. In the second N site, N(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   2.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.070
_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
  Mn  Mn0  1  0.550  0.730  0.750  1.0
  Mn  Mn1  1  0.180  0.450  0.750  1.0
  Mn  Mn2  1  0.270  0.820  0.750  1.0
  Mn  Mn3  1  0.450  0.270  0.250  1.0
  Mn  Mn4  1  0.820  0.550  0.250  1.0
  Mn  Mn5  1  0.730  0.180  0.250  1.0
  N  N6  1  0.674  0.990  0.750  1.0
  N  N7  1  0.317  0.326  0.750  1.0
  N  N8  1  0.010  0.683  0.750  1.0
  N  N9  1  0.326  0.010  0.250  1.0
  N  N10  1  0.683  0.674  0.250  1.0
  N  N11  1  0.990  0.317  0.250  1.0
  N  N12  1  0.667  0.333  0.750  1.0
  N  N13  1  0.333  0.667  0.250  1.0
[/CIF]
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