The crystal structure described by Mg3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. Mg(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing MgN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Mg(1) atoms to form a mixture of corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 56°. is represented by the CIF card [CIF]
data_Mg3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.601
_cell_length_b   8.601
_cell_length_c   8.601
_cell_angle_alpha   109.470
_cell_angle_beta   109.470
_cell_angle_gamma   109.470
_symmetry_Int_Tables_number   1
_cell_volume   489.827
_cell_formula_units_Z   8
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  0.041  0.270  0.006  1.0
  Mg  Mg1  1  0.271  0.737  0.230  1.0
  Mg  Mg2  1  0.763  0.035  0.494  1.0
  Mg  Mg3  1  0.459  0.465  0.229  1.0
  Mg  Mg4  1  0.229  0.459  0.465  1.0
  Mg  Mg5  1  0.270  0.006  0.041  1.0
  Mg  Mg6  1  0.230  0.271  0.737  1.0
  Mg  Mg7  1  0.035  0.494  0.763  1.0
  Mg  Mg8  1  0.494  0.763  0.035  1.0
  Mg  Mg9  1  0.737  0.230  0.271  1.0
  Mg  Mg10  1  0.006  0.041  0.270  1.0
  Mg  Mg11  1  0.465  0.229  0.459  1.0
  Mg  Mg12  1  0.965  0.506  0.237  1.0
  Mg  Mg13  1  0.770  0.729  0.263  1.0
  Mg  Mg14  1  0.730  0.994  0.959  1.0
  Mg  Mg15  1  0.771  0.541  0.535  1.0
  Mg  Mg16  1  0.541  0.535  0.771  1.0
  Mg  Mg17  1  0.237  0.965  0.506  1.0
  Mg  Mg18  1  0.729  0.263  0.770  1.0
  Mg  Mg19  1  0.959  0.730  0.994  1.0
  Mg  Mg20  1  0.506  0.237  0.965  1.0
  Mg  Mg21  1  0.263  0.770  0.729  1.0
  Mg  Mg22  1  0.994  0.959  0.730  1.0
  Mg  Mg23  1  0.535  0.771  0.541  1.0
  N  N24  1  0.000  0.500  0.000  1.0
  N  N25  1  0.500  0.000  0.000  1.0
  N  N26  1  1.000  0.000  0.500  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.250  0.719  0.469  1.0
  N  N29  1  0.031  0.750  0.781  1.0
  N  N30  1  0.781  0.031  0.750  1.0
  N  N31  1  0.469  0.250  0.719  1.0
  N  N32  1  0.719  0.469  0.250  1.0
  N  N33  1  0.750  0.781  0.031  1.0
  N  N34  1  0.750  0.281  0.531  1.0
  N  N35  1  0.969  0.250  0.219  1.0
  N  N36  1  0.219  0.969  0.250  1.0
  N  N37  1  0.531  0.750  0.281  1.0
  N  N38  1  0.281  0.531  0.750  1.0
  N  N39  1  0.250  0.219  0.969  1.0
[/CIF]
.
The crystal structure described by Mg3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. Mg(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing MgN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Mg(1) atoms to form a mixture of corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 56°. is represented by the CIF card [CIF]
data_Mg3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.601
_cell_length_b   8.601
_cell_length_c   8.601
_cell_angle_alpha   109.470
_cell_angle_beta   109.470
_cell_angle_gamma   109.470
_symmetry_Int_Tables_number   1
_cell_volume   489.827
_cell_formula_units_Z   8
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  0.041  0.270  0.006  1.0
  Mg  Mg1  1  0.271  0.737  0.230  1.0
  Mg  Mg2  1  0.763  0.035  0.494  1.0
  Mg  Mg3  1  0.459  0.465  0.229  1.0
  Mg  Mg4  1  0.229  0.459  0.465  1.0
  Mg  Mg5  1  0.270  0.006  0.041  1.0
  Mg  Mg6  1  0.230  0.271  0.737  1.0
  Mg  Mg7  1  0.035  0.494  0.763  1.0
  Mg  Mg8  1  0.494  0.763  0.035  1.0
  Mg  Mg9  1  0.737  0.230  0.271  1.0
  Mg  Mg10  1  0.006  0.041  0.270  1.0
  Mg  Mg11  1  0.465  0.229  0.459  1.0
  Mg  Mg12  1  0.965  0.506  0.237  1.0
  Mg  Mg13  1  0.770  0.729  0.263  1.0
  Mg  Mg14  1  0.730  0.994  0.959  1.0
  Mg  Mg15  1  0.771  0.541  0.535  1.0
  Mg  Mg16  1  0.541  0.535  0.771  1.0
  Mg  Mg17  1  0.237  0.965  0.506  1.0
  Mg  Mg18  1  0.729  0.263  0.770  1.0
  Mg  Mg19  1  0.959  0.730  0.994  1.0
  Mg  Mg20  1  0.506  0.237  0.965  1.0
  Mg  Mg21  1  0.263  0.770  0.729  1.0
  Mg  Mg22  1  0.994  0.959  0.730  1.0
  Mg  Mg23  1  0.535  0.771  0.541  1.0
  N  N24  1  0.000  0.500  0.000  1.0
  N  N25  1  0.500  0.000  0.000  1.0
  N  N26  1  1.000  0.000  0.500  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.250  0.719  0.469  1.0
  N  N29  1  0.031  0.750  0.781  1.0
  N  N30  1  0.781  0.031  0.750  1.0
  N  N31  1  0.469  0.250  0.719  1.0
  N  N32  1  0.719  0.469  0.250  1.0
  N  N33  1  0.750  0.781  0.031  1.0
  N  N34  1  0.750  0.281  0.531  1.0
  N  N35  1  0.969  0.250  0.219  1.0
  N  N36  1  0.219  0.969  0.250  1.0
  N  N37  1  0.531  0.750  0.281  1.0
  N  N38  1  0.281  0.531  0.750  1.0
  N  N39  1  0.250  0.219  0.969  1.0
[/CIF]
.