The structure described by MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with two equivalent Ta(1)N6 octahedra, corners with four equivalent Mg(1)N6 octahedra, edges with four equivalent Mg(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ta(1) is bonded to six N(1,1) atoms to form TaN6 octahedra that share corners with two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Mg(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_MgTaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.393
_cell_length_b   5.393
_cell_length_c   5.393
_cell_angle_alpha   132.790
_cell_angle_beta   132.790
_cell_angle_gamma   68.983
_symmetry_Int_Tables_number   1
_cell_volume   82.894
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.250  0.750  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.750  0.250  0.500  1.0
  N  N4  1  0.748  0.748  0.000  1.0
  N  N5  1  0.252  0.252  0.000  1.0
  N  N6  1  0.002  0.502  0.500  1.0
  N  N7  1  0.498  0.998  0.500  1.0
[/CIF]
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The structure described by MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with two equivalent Ta(1)N6 octahedra, corners with four equivalent Mg(1)N6 octahedra, edges with four equivalent Mg(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ta(1) is bonded to six N(1,1) atoms to form TaN6 octahedra that share corners with two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Mg(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_MgTaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.393
_cell_length_b   5.393
_cell_length_c   5.393
_cell_angle_alpha   132.790
_cell_angle_beta   132.790
_cell_angle_gamma   68.983
_symmetry_Int_Tables_number   1
_cell_volume   82.894
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.250  0.750  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.750  0.250  0.500  1.0
  N  N4  1  0.748  0.748  0.000  1.0
  N  N5  1  0.252  0.252  0.000  1.0
  N  N6  1  0.002  0.502  0.500  1.0
  N  N7  1  0.498  0.998  0.500  1.0
[/CIF]
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