The material described by CrGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(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 Cr(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 Cr(1) and two equivalent Ga(1) atoms to form NCr2Ga2 tetrahedra that share corners with two equivalent N(2)Cr2Ga2 tetrahedra and corners with ten equivalent N(1)CrGa3 tetrahedra. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Ga(1) atoms to form NCrGa3 tetrahedra that share corners with five equivalent N(2)Cr2Ga2 tetrahedra and corners with seven equivalent N(1)CrGa3 tetrahedra. is represented by the CIF card [CIF]
data_CrGa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.612
_cell_length_c   5.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.179
_symmetry_Int_Tables_number   1
_cell_volume   141.075
_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
  Cr  Cr0  1  0.000  0.653  0.492  1.0
  Cr  Cr1  1  0.000  0.347  0.992  1.0
  Ga  Ga2  1  0.336  0.330  0.495  1.0
  Ga  Ga3  1  0.664  0.994  0.495  1.0
  Ga  Ga4  1  0.664  0.670  0.995  1.0
  Ga  Ga5  1  0.336  0.006  0.995  1.0
  N  N6  1  0.333  0.334  0.872  1.0
  N  N7  1  0.667  0.001  0.872  1.0
  N  N8  1  0.667  0.666  0.372  1.0
  N  N9  1  0.333  0.999  0.372  1.0
  N  N10  1  0.000  0.674  0.863  1.0
  N  N11  1  0.000  0.326  0.363  1.0
[/CIF]
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The material described by CrGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(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 Cr(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 Cr(1) and two equivalent Ga(1) atoms to form NCr2Ga2 tetrahedra that share corners with two equivalent N(2)Cr2Ga2 tetrahedra and corners with ten equivalent N(1)CrGa3 tetrahedra. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Ga(1) atoms to form NCrGa3 tetrahedra that share corners with five equivalent N(2)Cr2Ga2 tetrahedra and corners with seven equivalent N(1)CrGa3 tetrahedra. is represented by the CIF card [CIF]
data_CrGa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.612
_cell_length_c   5.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.179
_symmetry_Int_Tables_number   1
_cell_volume   141.075
_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
  Cr  Cr0  1  0.000  0.653  0.492  1.0
  Cr  Cr1  1  0.000  0.347  0.992  1.0
  Ga  Ga2  1  0.336  0.330  0.495  1.0
  Ga  Ga3  1  0.664  0.994  0.495  1.0
  Ga  Ga4  1  0.664  0.670  0.995  1.0
  Ga  Ga5  1  0.336  0.006  0.995  1.0
  N  N6  1  0.333  0.334  0.872  1.0
  N  N7  1  0.667  0.001  0.872  1.0
  N  N8  1  0.667  0.666  0.372  1.0
  N  N9  1  0.333  0.999  0.372  1.0
  N  N10  1  0.000  0.674  0.863  1.0
  N  N11  1  0.000  0.326  0.363  1.0
[/CIF]
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