The material described by MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form MgN6 octahedra that share corners with six 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 octahedra are not tilted. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TaN6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form NMg2Ta4 octahedra that share corners with six equivalent N(1)Mg2Ta4 octahedra, edges with four equivalent N(1)Mg2Ta4 octahedra, and edges with eight equivalent N(2)Mg4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg4Ta2 octahedra that share corners with six equivalent N(2)Mg4Ta2 octahedra, edges with four equivalent N(2)Mg4Ta2 octahedra, and edges with eight equivalent N(1)Mg2Ta4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgTaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.104
_cell_length_b   3.104
_cell_length_c   4.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   41.354
_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  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form MgN6 octahedra that share corners with six 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 octahedra are not tilted. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TaN6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form NMg2Ta4 octahedra that share corners with six equivalent N(1)Mg2Ta4 octahedra, edges with four equivalent N(1)Mg2Ta4 octahedra, and edges with eight equivalent N(2)Mg4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg4Ta2 octahedra that share corners with six equivalent N(2)Mg4Ta2 octahedra, edges with four equivalent N(2)Mg4Ta2 octahedra, and edges with eight equivalent N(1)Mg2Ta4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgTaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.104
_cell_length_b   3.104
_cell_length_c   4.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   41.354
_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  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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