The crystal structure described by Zr2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted edge-sharing ZrN5 trigonal bipyramids. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. Ga(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr3Ga tetrahedra, corners with eight equivalent N(2)Zr4 tetrahedra,  an edgeedge with one N(1)Zr2Ga2 tetrahedra, and edges with two equivalent N(3)Zr3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Ga(1) atoms to form distorted NZr2Ga2 tetrahedra that share corners with four equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. In the third N site, N(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 tetrahedra. In the fourth N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and one Ga(1) atom to form distorted NZr3Ga tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(2)Zr4 tetrahedra,  a cornercorner with one N(4)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr3Ga tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. is represented by the CIF file [CIF]
data_Zr2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   10.672
_cell_length_c   10.343
_cell_angle_alpha   90.000
_cell_angle_beta   96.265
_cell_angle_gamma   149.732
_symmetry_Int_Tables_number   1
_cell_volume   335.592
_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
  Zr  Zr0  1  0.523  0.143  0.796  1.0
  Zr  Zr1  1  0.477  0.620  0.704  1.0
  Zr  Zr2  1  0.477  0.857  0.204  1.0
  Zr  Zr3  1  0.523  0.380  0.296  1.0
  Zr  Zr4  1  0.798  0.023  0.561  1.0
  Zr  Zr5  1  0.202  0.225  0.939  1.0
  Zr  Zr6  1  0.202  0.977  0.439  1.0
  Zr  Zr7  1  0.798  0.775  0.061  1.0
  Ga  Ga8  1  0.921  0.565  0.618  1.0
  Ga  Ga9  1  0.079  0.645  0.882  1.0
  Ga  Ga10  1  0.079  0.435  0.382  1.0
  Ga  Ga11  1  0.921  0.355  0.118  1.0
  N  N12  1  0.000  0.751  0.750  1.0
  N  N13  1  0.000  0.249  0.250  1.0
  N  N14  1  0.776  0.212  0.607  1.0
  N  N15  1  0.224  0.437  0.893  1.0
  N  N16  1  0.224  0.788  0.393  1.0
  N  N17  1  0.776  0.563  0.107  1.0
  N  N18  1  0.373  0.097  0.995  1.0
  N  N19  1  0.627  0.724  0.505  1.0
  N  N20  1  0.627  0.903  0.005  1.0
  N  N21  1  0.373  0.276  0.495  1.0
  N  N22  1  0.000  0.029  0.750  1.0
  N  N23  1  0.000  0.971  0.250  1.0
[/CIF]
.
The crystal structure described by Zr2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted edge-sharing ZrN5 trigonal bipyramids. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. Ga(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr3Ga tetrahedra, corners with eight equivalent N(2)Zr4 tetrahedra,  an edgeedge with one N(1)Zr2Ga2 tetrahedra, and edges with two equivalent N(3)Zr3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Ga(1) atoms to form distorted NZr2Ga2 tetrahedra that share corners with four equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. In the third N site, N(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 tetrahedra. In the fourth N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and one Ga(1) atom to form distorted NZr3Ga tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(2)Zr4 tetrahedra,  a cornercorner with one N(4)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr3Ga tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. is represented by the CIF file [CIF]
data_Zr2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   10.672
_cell_length_c   10.343
_cell_angle_alpha   90.000
_cell_angle_beta   96.265
_cell_angle_gamma   149.732
_symmetry_Int_Tables_number   1
_cell_volume   335.592
_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
  Zr  Zr0  1  0.523  0.143  0.796  1.0
  Zr  Zr1  1  0.477  0.620  0.704  1.0
  Zr  Zr2  1  0.477  0.857  0.204  1.0
  Zr  Zr3  1  0.523  0.380  0.296  1.0
  Zr  Zr4  1  0.798  0.023  0.561  1.0
  Zr  Zr5  1  0.202  0.225  0.939  1.0
  Zr  Zr6  1  0.202  0.977  0.439  1.0
  Zr  Zr7  1  0.798  0.775  0.061  1.0
  Ga  Ga8  1  0.921  0.565  0.618  1.0
  Ga  Ga9  1  0.079  0.645  0.882  1.0
  Ga  Ga10  1  0.079  0.435  0.382  1.0
  Ga  Ga11  1  0.921  0.355  0.118  1.0
  N  N12  1  0.000  0.751  0.750  1.0
  N  N13  1  0.000  0.249  0.250  1.0
  N  N14  1  0.776  0.212  0.607  1.0
  N  N15  1  0.224  0.437  0.893  1.0
  N  N16  1  0.224  0.788  0.393  1.0
  N  N17  1  0.776  0.563  0.107  1.0
  N  N18  1  0.373  0.097  0.995  1.0
  N  N19  1  0.627  0.724  0.505  1.0
  N  N20  1  0.627  0.903  0.005  1.0
  N  N21  1  0.373  0.276  0.495  1.0
  N  N22  1  0.000  0.029  0.750  1.0
  N  N23  1  0.000  0.971  0.250  1.0
[/CIF]
.