The material described by MnGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with two equivalent Mn(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 Mn(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Mn(1) and two equivalent Ga(1) atoms to form NMn2Ga2 tetrahedra that share corners with two equivalent N(2)Mn2Ga2 tetrahedra and corners with ten equivalent N(1)MnGa3 tetrahedra. In the second N site, N(1) is bonded to one Mn(1) and three equivalent Ga(1) atoms to form NMnGa3 tetrahedra that share corners with five equivalent N(2)Mn2Ga2 tetrahedra and corners with seven equivalent N(1)MnGa3 tetrahedra. is represented by the CIF file [CIF]
data_MnGa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.567
_cell_length_c   5.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.596
_symmetry_Int_Tables_number   1
_cell_volume   142.064
_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
  Mn  Mn0  1  0.000  0.656  0.492  1.0
  Mn  Mn1  1  0.000  0.344  0.992  1.0
  Ga  Ga2  1  0.337  0.333  0.495  1.0
  Ga  Ga3  1  0.663  0.996  0.495  1.0
  Ga  Ga4  1  0.663  0.667  0.995  1.0
  Ga  Ga5  1  0.337  0.004  0.995  1.0
  N  N6  1  0.337  0.337  0.872  1.0
  N  N7  1  0.663  1.000  0.872  1.0
  N  N8  1  0.663  0.663  0.372  1.0
  N  N9  1  0.337  0.000  0.372  1.0
  N  N10  1  0.000  0.676  0.862  1.0
  N  N11  1  0.000  0.324  0.362  1.0
[/CIF]
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The material described by MnGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with two equivalent Mn(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 Mn(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Mn(1) and two equivalent Ga(1) atoms to form NMn2Ga2 tetrahedra that share corners with two equivalent N(2)Mn2Ga2 tetrahedra and corners with ten equivalent N(1)MnGa3 tetrahedra. In the second N site, N(1) is bonded to one Mn(1) and three equivalent Ga(1) atoms to form NMnGa3 tetrahedra that share corners with five equivalent N(2)Mn2Ga2 tetrahedra and corners with seven equivalent N(1)MnGa3 tetrahedra. is represented by the CIF file [CIF]
data_MnGa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.567
_cell_length_c   5.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.596
_symmetry_Int_Tables_number   1
_cell_volume   142.064
_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
  Mn  Mn0  1  0.000  0.656  0.492  1.0
  Mn  Mn1  1  0.000  0.344  0.992  1.0
  Ga  Ga2  1  0.337  0.333  0.495  1.0
  Ga  Ga3  1  0.663  0.996  0.495  1.0
  Ga  Ga4  1  0.663  0.667  0.995  1.0
  Ga  Ga5  1  0.337  0.004  0.995  1.0
  N  N6  1  0.337  0.337  0.872  1.0
  N  N7  1  0.663  1.000  0.872  1.0
  N  N8  1  0.663  0.663  0.372  1.0
  N  N9  1  0.337  0.000  0.372  1.0
  N  N10  1  0.000  0.676  0.862  1.0
  N  N11  1  0.000  0.324  0.362  1.0
[/CIF]
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