The material described by Mg3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with six equivalent Y(1)N6 octahedra, corners with two equivalent Mg(1)N4 tetrahedra, edges with three equivalent Y(1)N6 octahedra, and edges with two equivalent Mg(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-65°. In the second Mg site, Mg(2) is bonded in a distorted see-saw-like geometry to four equivalent N(2) atoms. Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted YN6 octahedra that share corners with six equivalent Mg(1)N4 tetrahedra, edges with six equivalent Y(1)N6 octahedra, and edges with three equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NY3Mg3 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Y2Mg3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   7.253
_cell_length_c   6.071
_cell_angle_alpha   90.000
_cell_angle_beta   88.248
_cell_angle_gamma   122.427
_symmetry_Int_Tables_number   1
_cell_volume   251.184
_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
  Y  Y0  1  0.511  0.138  0.719  1.0
  Y  Y1  1  0.489  0.627  0.781  1.0
  Y  Y2  1  0.489  0.862  0.281  1.0
  Y  Y3  1  0.511  0.373  0.219  1.0
  Mg  Mg4  1  0.118  0.916  0.062  1.0
  Mg  Mg5  1  0.882  0.798  0.438  1.0
  Mg  Mg6  1  0.882  0.084  0.938  1.0
  Mg  Mg7  1  0.118  0.202  0.562  1.0
  Mg  Mg8  1  0.000  0.538  0.750  1.0
  Mg  Mg9  1  0.000  0.462  0.250  1.0
  N  N10  1  0.254  0.027  0.394  1.0
  N  N11  1  0.746  0.773  0.106  1.0
  N  N12  1  0.746  0.973  0.606  1.0
  N  N13  1  0.254  0.227  0.894  1.0
  N  N14  1  0.743  0.264  0.034  1.0
  N  N15  1  0.257  0.521  0.466  1.0
  N  N16  1  0.257  0.736  0.966  1.0
  N  N17  1  0.743  0.479  0.534  1.0
[/CIF]
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The material described by Mg3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with six equivalent Y(1)N6 octahedra, corners with two equivalent Mg(1)N4 tetrahedra, edges with three equivalent Y(1)N6 octahedra, and edges with two equivalent Mg(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-65°. In the second Mg site, Mg(2) is bonded in a distorted see-saw-like geometry to four equivalent N(2) atoms. Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted YN6 octahedra that share corners with six equivalent Mg(1)N4 tetrahedra, edges with six equivalent Y(1)N6 octahedra, and edges with three equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NY3Mg3 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Y2Mg3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   7.253
_cell_length_c   6.071
_cell_angle_alpha   90.000
_cell_angle_beta   88.248
_cell_angle_gamma   122.427
_symmetry_Int_Tables_number   1
_cell_volume   251.184
_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
  Y  Y0  1  0.511  0.138  0.719  1.0
  Y  Y1  1  0.489  0.627  0.781  1.0
  Y  Y2  1  0.489  0.862  0.281  1.0
  Y  Y3  1  0.511  0.373  0.219  1.0
  Mg  Mg4  1  0.118  0.916  0.062  1.0
  Mg  Mg5  1  0.882  0.798  0.438  1.0
  Mg  Mg6  1  0.882  0.084  0.938  1.0
  Mg  Mg7  1  0.118  0.202  0.562  1.0
  Mg  Mg8  1  0.000  0.538  0.750  1.0
  Mg  Mg9  1  0.000  0.462  0.250  1.0
  N  N10  1  0.254  0.027  0.394  1.0
  N  N11  1  0.746  0.773  0.106  1.0
  N  N12  1  0.746  0.973  0.606  1.0
  N  N13  1  0.254  0.227  0.894  1.0
  N  N14  1  0.743  0.264  0.034  1.0
  N  N15  1  0.257  0.521  0.466  1.0
  N  N16  1  0.257  0.736  0.966  1.0
  N  N17  1  0.743  0.479  0.534  1.0
[/CIF]
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