The crystal structure described by TiMgN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with six equivalent Mg(1)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to six equivalent N(1) atoms to form TiN6 octahedra that share corners with six equivalent Mg(1)N6 octahedra, edges with six equivalent Mg(1)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NMg3Ti3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   5.281
_cell_length_c   5.281
_cell_angle_alpha   33.147
_cell_angle_beta   33.147
_cell_angle_gamma   33.146
_symmetry_Int_Tables_number   1
_cell_volume   39.184
_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  0.667  0.333  1.0
  Ti  Ti1  1  0.500  0.167  0.833  1.0
  N  N2  1  0.757  0.423  0.090  1.0
  N  N3  1  0.243  0.910  0.577  1.0
[/CIF]
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The crystal structure described by TiMgN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with six equivalent Mg(1)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to six equivalent N(1) atoms to form TiN6 octahedra that share corners with six equivalent Mg(1)N6 octahedra, edges with six equivalent Mg(1)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NMg3Ti3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   5.281
_cell_length_c   5.281
_cell_angle_alpha   33.147
_cell_angle_beta   33.147
_cell_angle_gamma   33.146
_symmetry_Int_Tables_number   1
_cell_volume   39.184
_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  0.667  0.333  1.0
  Ti  Ti1  1  0.500  0.167  0.833  1.0
  N  N2  1  0.757  0.423  0.090  1.0
  N  N3  1  0.243  0.910  0.577  1.0
[/CIF]
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