The crystal structure described by Mg3Sc2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing MgN5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Sc(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), three equivalent Mg(1), and two equivalent Sc(1) atoms to form distorted NMg4Sc2 octahedra that share corners with three equivalent N(1)Mg4Sc2 octahedra, corners with seven equivalent N(2)Mg3Sc3 octahedra, edges with two equivalent N(2)Mg3Sc3 octahedra, edges with three equivalent N(1)Mg4Sc2 octahedra, and  a faceface with one N(2)Mg3Sc3 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. In the second N site, N(2) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent Sc(1) atoms to form distorted NMg3Sc3 octahedra that share corners with three equivalent N(2)Mg3Sc3 octahedra, corners with seven equivalent N(1)Mg4Sc2 octahedra, edges with two equivalent N(1)Mg4Sc2 octahedra, edges with three equivalent N(2)Mg3Sc3 octahedra, and  a faceface with one N(1)Mg4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the CIF card [CIF]
data_Mg3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.160
_cell_length_b   8.669
_cell_length_c   5.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.343
_cell_angle_gamma   134.722
_symmetry_Int_Tables_number   1
_cell_volume   212.668
_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
  Mg  Mg0  1  0.261  0.020  0.106  1.0
  Mg  Mg1  1  0.739  0.759  0.394  1.0
  Mg  Mg2  1  0.739  0.980  0.894  1.0
  Mg  Mg3  1  0.261  0.241  0.606  1.0
  Mg  Mg4  1  0.000  0.751  0.750  1.0
  Mg  Mg5  1  0.000  0.249  0.250  1.0
  Sc  Sc6  1  0.709  0.242  0.607  1.0
  Sc  Sc7  1  0.291  0.532  0.893  1.0
  Sc  Sc8  1  0.291  0.758  0.393  1.0
  Sc  Sc9  1  0.709  0.468  0.107  1.0
  N  N10  1  0.242  0.988  0.492  1.0
  N  N11  1  0.758  0.746  0.008  1.0
  N  N12  1  0.758  0.012  0.508  1.0
  N  N13  1  0.242  0.254  0.992  1.0
  N  N14  1  0.756  0.252  0.984  1.0
  N  N15  1  0.244  0.496  0.516  1.0
  N  N16  1  0.244  0.748  0.016  1.0
  N  N17  1  0.756  0.504  0.484  1.0
[/CIF]
.
The crystal structure described by Mg3Sc2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing MgN5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Sc(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), three equivalent Mg(1), and two equivalent Sc(1) atoms to form distorted NMg4Sc2 octahedra that share corners with three equivalent N(1)Mg4Sc2 octahedra, corners with seven equivalent N(2)Mg3Sc3 octahedra, edges with two equivalent N(2)Mg3Sc3 octahedra, edges with three equivalent N(1)Mg4Sc2 octahedra, and  a faceface with one N(2)Mg3Sc3 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. In the second N site, N(2) is bonded to one Mg(2), two equivalent Mg(1), and three equivalent Sc(1) atoms to form distorted NMg3Sc3 octahedra that share corners with three equivalent N(2)Mg3Sc3 octahedra, corners with seven equivalent N(1)Mg4Sc2 octahedra, edges with two equivalent N(1)Mg4Sc2 octahedra, edges with three equivalent N(2)Mg3Sc3 octahedra, and  a faceface with one N(1)Mg4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the CIF card [CIF]
data_Mg3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.160
_cell_length_b   8.669
_cell_length_c   5.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.343
_cell_angle_gamma   134.722
_symmetry_Int_Tables_number   1
_cell_volume   212.668
_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
  Mg  Mg0  1  0.261  0.020  0.106  1.0
  Mg  Mg1  1  0.739  0.759  0.394  1.0
  Mg  Mg2  1  0.739  0.980  0.894  1.0
  Mg  Mg3  1  0.261  0.241  0.606  1.0
  Mg  Mg4  1  0.000  0.751  0.750  1.0
  Mg  Mg5  1  0.000  0.249  0.250  1.0
  Sc  Sc6  1  0.709  0.242  0.607  1.0
  Sc  Sc7  1  0.291  0.532  0.893  1.0
  Sc  Sc8  1  0.291  0.758  0.393  1.0
  Sc  Sc9  1  0.709  0.468  0.107  1.0
  N  N10  1  0.242  0.988  0.492  1.0
  N  N11  1  0.758  0.746  0.008  1.0
  N  N12  1  0.758  0.012  0.508  1.0
  N  N13  1  0.242  0.254  0.992  1.0
  N  N14  1  0.756  0.252  0.984  1.0
  N  N15  1  0.244  0.496  0.516  1.0
  N  N16  1  0.244  0.748  0.016  1.0
  N  N17  1  0.756  0.504  0.484  1.0
[/CIF]
.