The crystal structure described by Mg2TaN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with five equivalent Ta(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra and corners with ten equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and one Ta(1) atom to form NMg3Ta tetrahedra that share corners with five equivalent N(2)Mg2Ta2 tetrahedra and corners with seven equivalent N(1)Mg3Ta tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg2Ta2 tetrahedra that share corners with two equivalent N(2)Mg2Ta2 tetrahedra and corners with ten equivalent N(1)Mg3Ta tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.939
_cell_length_c   5.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.368
_symmetry_Int_Tables_number   1
_cell_volume   158.625
_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  0.339  0.333  0.486  1.0
  Mg  Mg1  1  0.661  0.993  0.486  1.0
  Mg  Mg2  1  0.661  0.667  0.986  1.0
  Mg  Mg3  1  0.339  0.007  0.986  1.0
  Ta  Ta4  1  0.000  0.669  0.485  1.0
  Ta  Ta5  1  0.000  0.331  0.985  1.0
  N  N6  1  0.312  0.331  0.885  1.0
  N  N7  1  0.688  0.019  0.885  1.0
  N  N8  1  0.688  0.669  0.385  1.0
  N  N9  1  0.312  0.981  0.385  1.0
  N  N10  1  0.000  0.650  0.861  1.0
  N  N11  1  0.000  0.350  0.361  1.0
[/CIF]
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The crystal structure described by Mg2TaN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with five equivalent Ta(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra and corners with ten equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and one Ta(1) atom to form NMg3Ta tetrahedra that share corners with five equivalent N(2)Mg2Ta2 tetrahedra and corners with seven equivalent N(1)Mg3Ta tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg2Ta2 tetrahedra that share corners with two equivalent N(2)Mg2Ta2 tetrahedra and corners with ten equivalent N(1)Mg3Ta tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.939
_cell_length_c   5.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.368
_symmetry_Int_Tables_number   1
_cell_volume   158.625
_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  0.339  0.333  0.486  1.0
  Mg  Mg1  1  0.661  0.993  0.486  1.0
  Mg  Mg2  1  0.661  0.667  0.986  1.0
  Mg  Mg3  1  0.339  0.007  0.986  1.0
  Ta  Ta4  1  0.000  0.669  0.485  1.0
  Ta  Ta5  1  0.000  0.331  0.985  1.0
  N  N6  1  0.312  0.331  0.885  1.0
  N  N7  1  0.688  0.019  0.885  1.0
  N  N8  1  0.688  0.669  0.385  1.0
  N  N9  1  0.312  0.981  0.385  1.0
  N  N10  1  0.000  0.650  0.861  1.0
  N  N11  1  0.000  0.350  0.361  1.0
[/CIF]
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