The material described by Sc2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(4), and two equivalent N(3) atoms to form distorted ScN5 trigonal bipyramids that share corners with five equivalent Ga(1)N4 tetrahedra,  an edgeedge with one Ga(1)N4 tetrahedra, and edges with two equivalent Sc(1)N5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. Ga(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with five equivalent Sc(1)N5 trigonal bipyramids, and  an edgeedge with one Sc(1)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Ga(1) atoms. In the second N site, N(1) is bonded to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing NSc4Ga2 octahedra. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Sc(1), two equivalent Sc(2), and one Ga(1) atom. In the fourth N site, N(3) is bonded to two equivalent Sc(1), two equivalent Sc(2), and one Ga(1) atom to form distorted NSc4Ga trigonal bipyramids that share corners with three equivalent N(1)Sc4Ga2 octahedra,  an edgeedge with one N(1)Sc4Ga2 octahedra, and edges with two equivalent N(3)Sc4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   9.760
_cell_length_c   11.088
_cell_angle_alpha   90.000
_cell_angle_beta   93.486
_cell_angle_gamma   150.445
_symmetry_Int_Tables_number   1
_cell_volume   297.185
_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
  Sc  Sc0  1  0.455  0.019  0.863  1.0
  Sc  Sc1  1  0.545  0.563  0.637  1.0
  Sc  Sc2  1  0.545  0.981  0.137  1.0
  Sc  Sc3  1  0.455  0.437  0.363  1.0
  Sc  Sc4  1  0.614  0.920  0.568  1.0
  Sc  Sc5  1  0.386  0.307  0.932  1.0
  Sc  Sc6  1  0.386  0.080  0.432  1.0
  Sc  Sc7  1  0.614  0.693  0.068  1.0
  Ga  Ga8  1  0.558  0.276  0.665  1.0
  Ga  Ga9  1  0.442  0.718  0.835  1.0
  Ga  Ga10  1  0.442  0.724  0.335  1.0
  Ga  Ga11  1  0.558  0.282  0.165  1.0
  N  N12  1  0.000  0.630  0.750  1.0
  N  N13  1  0.000  0.370  0.250  1.0
  N  N14  1  0.759  0.202  0.610  1.0
  N  N15  1  0.241  0.442  0.890  1.0
  N  N16  1  0.241  0.798  0.390  1.0
  N  N17  1  0.759  0.558  0.110  1.0
  N  N18  1  0.346  0.066  0.022  1.0
  N  N19  1  0.654  0.720  0.478  1.0
  N  N20  1  0.654  0.934  0.978  1.0
  N  N21  1  0.346  0.280  0.522  1.0
  N  N22  1  0.000  0.961  0.750  1.0
  N  N23  1  0.000  0.039  0.250  1.0
[/CIF]
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The material described by Sc2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(4), and two equivalent N(3) atoms to form distorted ScN5 trigonal bipyramids that share corners with five equivalent Ga(1)N4 tetrahedra,  an edgeedge with one Ga(1)N4 tetrahedra, and edges with two equivalent Sc(1)N5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. Ga(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with five equivalent Sc(1)N5 trigonal bipyramids, and  an edgeedge with one Sc(1)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Ga(1) atoms. In the second N site, N(1) is bonded to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing NSc4Ga2 octahedra. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Sc(1), two equivalent Sc(2), and one Ga(1) atom. In the fourth N site, N(3) is bonded to two equivalent Sc(1), two equivalent Sc(2), and one Ga(1) atom to form distorted NSc4Ga trigonal bipyramids that share corners with three equivalent N(1)Sc4Ga2 octahedra,  an edgeedge with one N(1)Sc4Ga2 octahedra, and edges with two equivalent N(3)Sc4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   9.760
_cell_length_c   11.088
_cell_angle_alpha   90.000
_cell_angle_beta   93.486
_cell_angle_gamma   150.445
_symmetry_Int_Tables_number   1
_cell_volume   297.185
_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
  Sc  Sc0  1  0.455  0.019  0.863  1.0
  Sc  Sc1  1  0.545  0.563  0.637  1.0
  Sc  Sc2  1  0.545  0.981  0.137  1.0
  Sc  Sc3  1  0.455  0.437  0.363  1.0
  Sc  Sc4  1  0.614  0.920  0.568  1.0
  Sc  Sc5  1  0.386  0.307  0.932  1.0
  Sc  Sc6  1  0.386  0.080  0.432  1.0
  Sc  Sc7  1  0.614  0.693  0.068  1.0
  Ga  Ga8  1  0.558  0.276  0.665  1.0
  Ga  Ga9  1  0.442  0.718  0.835  1.0
  Ga  Ga10  1  0.442  0.724  0.335  1.0
  Ga  Ga11  1  0.558  0.282  0.165  1.0
  N  N12  1  0.000  0.630  0.750  1.0
  N  N13  1  0.000  0.370  0.250  1.0
  N  N14  1  0.759  0.202  0.610  1.0
  N  N15  1  0.241  0.442  0.890  1.0
  N  N16  1  0.241  0.798  0.390  1.0
  N  N17  1  0.759  0.558  0.110  1.0
  N  N18  1  0.346  0.066  0.022  1.0
  N  N19  1  0.654  0.720  0.478  1.0
  N  N20  1  0.654  0.934  0.978  1.0
  N  N21  1  0.346  0.280  0.522  1.0
  N  N22  1  0.000  0.961  0.750  1.0
  N  N23  1  0.000  0.039  0.250  1.0
[/CIF]
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