The crystal structure described by Mn3N4 is Corundum-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form MnN6 octahedra that share corners with four equivalent Mn(2)N6 octahedra, corners with two equivalent Mn(3)N4 tetrahedra, edges with two equivalent Mn(1)N6 octahedra, edges with two equivalent Mn(2)N6 octahedra, and edges with two equivalent Mn(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form MnN6 octahedra that share corners with four equivalent Mn(1)N6 octahedra, corners with four equivalent Mn(2)N6 octahedra, corners with four equivalent Mn(3)N4 tetrahedra, edges with two equivalent Mn(1)N6 octahedra, and  an edgeedge with one Mn(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form distorted corner-sharing NMn4 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms. In the third N site, N(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.850
_cell_length_b   5.728
_cell_length_c   4.681
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.113
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.758  0.250  0.505  1.0
  Mn  Mn5  1  0.258  0.250  0.995  1.0
  Mn  Mn6  1  0.242  0.750  0.495  1.0
  Mn  Mn7  1  0.742  0.750  0.005  1.0
  Mn  Mn8  1  0.587  0.250  0.096  1.0
  Mn  Mn9  1  0.087  0.250  0.404  1.0
  Mn  Mn10  1  0.413  0.750  0.904  1.0
  Mn  Mn11  1  0.913  0.750  0.596  1.0
  N  N12  1  0.586  0.250  0.717  1.0
  N  N13  1  0.086  0.250  0.783  1.0
  N  N14  1  0.414  0.750  0.283  1.0
  N  N15  1  0.914  0.750  0.217  1.0
  N  N16  1  0.922  0.250  0.250  1.0
  N  N17  1  0.422  0.250  0.250  1.0
  N  N18  1  0.078  0.750  0.750  1.0
  N  N19  1  0.578  0.750  0.750  1.0
  N  N20  1  0.668  0.004  0.260  1.0
  N  N21  1  0.168  0.496  0.240  1.0
  N  N22  1  0.332  0.504  0.740  1.0
  N  N23  1  0.832  0.996  0.760  1.0
  N  N24  1  0.332  0.996  0.740  1.0
  N  N25  1  0.832  0.504  0.760  1.0
  N  N26  1  0.668  0.496  0.260  1.0
  N  N27  1  0.168  0.004  0.240  1.0
[/CIF]
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The crystal structure described by Mn3N4 is Corundum-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form MnN6 octahedra that share corners with four equivalent Mn(2)N6 octahedra, corners with two equivalent Mn(3)N4 tetrahedra, edges with two equivalent Mn(1)N6 octahedra, edges with two equivalent Mn(2)N6 octahedra, and edges with two equivalent Mn(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form MnN6 octahedra that share corners with four equivalent Mn(1)N6 octahedra, corners with four equivalent Mn(2)N6 octahedra, corners with four equivalent Mn(3)N4 tetrahedra, edges with two equivalent Mn(1)N6 octahedra, and  an edgeedge with one Mn(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form distorted corner-sharing NMn4 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms. In the third N site, N(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.850
_cell_length_b   5.728
_cell_length_c   4.681
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.113
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.758  0.250  0.505  1.0
  Mn  Mn5  1  0.258  0.250  0.995  1.0
  Mn  Mn6  1  0.242  0.750  0.495  1.0
  Mn  Mn7  1  0.742  0.750  0.005  1.0
  Mn  Mn8  1  0.587  0.250  0.096  1.0
  Mn  Mn9  1  0.087  0.250  0.404  1.0
  Mn  Mn10  1  0.413  0.750  0.904  1.0
  Mn  Mn11  1  0.913  0.750  0.596  1.0
  N  N12  1  0.586  0.250  0.717  1.0
  N  N13  1  0.086  0.250  0.783  1.0
  N  N14  1  0.414  0.750  0.283  1.0
  N  N15  1  0.914  0.750  0.217  1.0
  N  N16  1  0.922  0.250  0.250  1.0
  N  N17  1  0.422  0.250  0.250  1.0
  N  N18  1  0.078  0.750  0.750  1.0
  N  N19  1  0.578  0.750  0.750  1.0
  N  N20  1  0.668  0.004  0.260  1.0
  N  N21  1  0.168  0.496  0.240  1.0
  N  N22  1  0.332  0.504  0.740  1.0
  N  N23  1  0.832  0.996  0.760  1.0
  N  N24  1  0.332  0.996  0.740  1.0
  N  N25  1  0.832  0.504  0.760  1.0
  N  N26  1  0.668  0.496  0.260  1.0
  N  N27  1  0.168  0.004  0.240  1.0
[/CIF]
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