The crystal structure described by Mg2NbN3 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 Nb(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NbN4 tetrahedra that share corners with two equivalent Nb(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 Nb(1) atom to form NMg3Nb tetrahedra that share corners with five equivalent N(2)Mg2Nb2 tetrahedra and corners with seven equivalent N(1)Mg3Nb tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Nb(1) atoms to form NMg2Nb2 tetrahedra that share corners with two equivalent N(2)Mg2Nb2 tetrahedra and corners with ten equivalent N(1)Mg3Nb tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.006
_symmetry_Int_Tables_number   1
_cell_volume   162.471
_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  0.993  0.331  0.983  1.0
  Mg  Mg1  1  0.331  0.993  0.983  1.0
  Mg  Mg2  1  0.007  0.669  0.483  1.0
  Mg  Mg3  1  0.669  0.007  0.483  1.0
  Nb  Nb4  1  0.668  0.668  0.982  1.0
  Nb  Nb5  1  0.332  0.332  0.482  1.0
  N  N6  1  0.019  0.331  0.382  1.0
  N  N7  1  0.331  0.019  0.382  1.0
  N  N8  1  0.981  0.669  0.882  1.0
  N  N9  1  0.669  0.981  0.882  1.0
  N  N10  1  0.653  0.653  0.361  1.0
  N  N11  1  0.347  0.347  0.861  1.0
[/CIF]
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The crystal structure described by Mg2NbN3 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 Nb(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NbN4 tetrahedra that share corners with two equivalent Nb(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 Nb(1) atom to form NMg3Nb tetrahedra that share corners with five equivalent N(2)Mg2Nb2 tetrahedra and corners with seven equivalent N(1)Mg3Nb tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Nb(1) atoms to form NMg2Nb2 tetrahedra that share corners with two equivalent N(2)Mg2Nb2 tetrahedra and corners with ten equivalent N(1)Mg3Nb tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.006
_symmetry_Int_Tables_number   1
_cell_volume   162.471
_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  0.993  0.331  0.983  1.0
  Mg  Mg1  1  0.331  0.993  0.983  1.0
  Mg  Mg2  1  0.007  0.669  0.483  1.0
  Mg  Mg3  1  0.669  0.007  0.483  1.0
  Nb  Nb4  1  0.668  0.668  0.982  1.0
  Nb  Nb5  1  0.332  0.332  0.482  1.0
  N  N6  1  0.019  0.331  0.382  1.0
  N  N7  1  0.331  0.019  0.382  1.0
  N  N8  1  0.981  0.669  0.882  1.0
  N  N9  1  0.669  0.981  0.882  1.0
  N  N10  1  0.653  0.653  0.361  1.0
  N  N11  1  0.347  0.347  0.861  1.0
[/CIF]
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