The crystal structure described by In2GaN3 crystallizes in the orthorhombic Ccce space group. In(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Ga(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing GaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent In(1) and one Ga(1) atom to form distorted NIn3Ga tetrahedra that share corners with three equivalent N(2)In3Ga tetrahedra, corners with five equivalent N(1)In2Ga2 tetrahedra, and edges with two equivalent N(2)In3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form distorted NIn2Ga2 tetrahedra that share corners with two equivalent N(1)In2Ga2 tetrahedra and corners with ten equivalent N(2)In3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.264
_cell_length_b   11.219
_cell_length_c   11.075
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   153.587
_symmetry_Int_Tables_number   1
_cell_volume   346.213
_cell_formula_units_Z   4
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
  In  In0  1  0.490  0.076  0.888  1.0
  In  In1  1  0.510  0.585  0.612  1.0
  In  In2  1  0.510  0.924  0.112  1.0
  In  In3  1  0.490  0.415  0.388  1.0
  In  In4  1  0.490  0.915  0.612  1.0
  In  In5  1  0.510  0.424  0.888  1.0
  In  In6  1  0.510  0.085  0.388  1.0
  In  In7  1  0.490  0.576  0.112  1.0
  Ga  Ga8  1  0.500  0.250  0.652  1.0
  Ga  Ga9  1  0.500  0.750  0.848  1.0
  Ga  Ga10  1  0.500  0.750  0.348  1.0
  Ga  Ga11  1  0.500  0.250  0.152  1.0
  N  N12  1  0.000  0.582  0.750  1.0
  N  N13  1  0.000  0.418  0.250  1.0
  N  N14  1  0.753  0.237  0.576  1.0
  N  N15  1  0.247  0.484  0.924  1.0
  N  N16  1  0.247  0.763  0.424  1.0
  N  N17  1  0.753  0.516  0.076  1.0
  N  N18  1  0.247  0.984  0.075  1.0
  N  N19  1  0.753  0.737  0.425  1.0
  N  N20  1  0.753  0.016  0.925  1.0
  N  N21  1  0.247  0.263  0.575  1.0
  N  N22  1  0.000  0.918  0.750  1.0
  N  N23  1  0.000  0.082  0.250  1.0
[/CIF]
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The crystal structure described by In2GaN3 crystallizes in the orthorhombic Ccce space group. In(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Ga(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing GaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent In(1) and one Ga(1) atom to form distorted NIn3Ga tetrahedra that share corners with three equivalent N(2)In3Ga tetrahedra, corners with five equivalent N(1)In2Ga2 tetrahedra, and edges with two equivalent N(2)In3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form distorted NIn2Ga2 tetrahedra that share corners with two equivalent N(1)In2Ga2 tetrahedra and corners with ten equivalent N(2)In3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.264
_cell_length_b   11.219
_cell_length_c   11.075
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   153.587
_symmetry_Int_Tables_number   1
_cell_volume   346.213
_cell_formula_units_Z   4
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
  In  In0  1  0.490  0.076  0.888  1.0
  In  In1  1  0.510  0.585  0.612  1.0
  In  In2  1  0.510  0.924  0.112  1.0
  In  In3  1  0.490  0.415  0.388  1.0
  In  In4  1  0.490  0.915  0.612  1.0
  In  In5  1  0.510  0.424  0.888  1.0
  In  In6  1  0.510  0.085  0.388  1.0
  In  In7  1  0.490  0.576  0.112  1.0
  Ga  Ga8  1  0.500  0.250  0.652  1.0
  Ga  Ga9  1  0.500  0.750  0.848  1.0
  Ga  Ga10  1  0.500  0.750  0.348  1.0
  Ga  Ga11  1  0.500  0.250  0.152  1.0
  N  N12  1  0.000  0.582  0.750  1.0
  N  N13  1  0.000  0.418  0.250  1.0
  N  N14  1  0.753  0.237  0.576  1.0
  N  N15  1  0.247  0.484  0.924  1.0
  N  N16  1  0.247  0.763  0.424  1.0
  N  N17  1  0.753  0.516  0.076  1.0
  N  N18  1  0.247  0.984  0.075  1.0
  N  N19  1  0.753  0.737  0.425  1.0
  N  N20  1  0.753  0.016  0.925  1.0
  N  N21  1  0.247  0.263  0.575  1.0
  N  N22  1  0.000  0.918  0.750  1.0
  N  N23  1  0.000  0.082  0.250  1.0
[/CIF]
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