The structure described by NiGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NiN4 tetrahedra that share corners with two equivalent Ni(1)N4 tetrahedra and corners with ten equivalent Ga(1)N4 tetrahedra. Ga(1) is bonded to one N(2) and three equivalent N(1) atoms to form GaN4 tetrahedra that share corners with five equivalent Ni(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ni(1) and three equivalent Ga(1) atoms to form NGa3Ni tetrahedra that share corners with five equivalent N(2)Ga2Ni2 tetrahedra and corners with seven equivalent N(1)Ga3Ni tetrahedra. In the second N site, N(2) is bonded to two equivalent Ni(1) and two equivalent Ga(1) atoms to form NGa2Ni2 tetrahedra that share corners with two equivalent N(2)Ga2Ni2 tetrahedra and corners with ten equivalent N(1)Ga3Ni tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga2NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.535
_cell_length_c   5.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.118
_symmetry_Int_Tables_number   1
_cell_volume   136.643
_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
  Ga  Ga0  1  0.335  0.330  0.495  1.0
  Ga  Ga1  1  0.665  0.995  0.495  1.0
  Ga  Ga2  1  0.665  0.670  0.995  1.0
  Ga  Ga3  1  0.335  0.005  0.995  1.0
  Ni  Ni4  1  0.000  0.646  0.498  1.0
  Ni  Ni5  1  0.000  0.354  0.998  1.0
  N  N6  1  0.329  0.335  0.872  1.0
  N  N7  1  0.671  0.006  0.872  1.0
  N  N8  1  0.671  0.665  0.372  1.0
  N  N9  1  0.329  0.994  0.372  1.0
  N  N10  1  0.000  0.669  0.855  1.0
  N  N11  1  0.000  0.331  0.355  1.0
[/CIF]
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The structure described by NiGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NiN4 tetrahedra that share corners with two equivalent Ni(1)N4 tetrahedra and corners with ten equivalent Ga(1)N4 tetrahedra. Ga(1) is bonded to one N(2) and three equivalent N(1) atoms to form GaN4 tetrahedra that share corners with five equivalent Ni(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ni(1) and three equivalent Ga(1) atoms to form NGa3Ni tetrahedra that share corners with five equivalent N(2)Ga2Ni2 tetrahedra and corners with seven equivalent N(1)Ga3Ni tetrahedra. In the second N site, N(2) is bonded to two equivalent Ni(1) and two equivalent Ga(1) atoms to form NGa2Ni2 tetrahedra that share corners with two equivalent N(2)Ga2Ni2 tetrahedra and corners with ten equivalent N(1)Ga3Ni tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga2NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.535
_cell_length_c   5.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.118
_symmetry_Int_Tables_number   1
_cell_volume   136.643
_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
  Ga  Ga0  1  0.335  0.330  0.495  1.0
  Ga  Ga1  1  0.665  0.995  0.495  1.0
  Ga  Ga2  1  0.665  0.670  0.995  1.0
  Ga  Ga3  1  0.335  0.005  0.995  1.0
  Ni  Ni4  1  0.000  0.646  0.498  1.0
  Ni  Ni5  1  0.000  0.354  0.998  1.0
  N  N6  1  0.329  0.335  0.872  1.0
  N  N7  1  0.671  0.006  0.872  1.0
  N  N8  1  0.671  0.665  0.372  1.0
  N  N9  1  0.329  0.994  0.372  1.0
  N  N10  1  0.000  0.669  0.855  1.0
  N  N11  1  0.000  0.331  0.355  1.0
[/CIF]
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