The structure described by MgZn5N4 is pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Zn(2)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted NMgZn3 tetrahedra that share corners with eight equivalent N(2)MgZn5 octahedra and corners with two equivalent N(1)MgZn3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-73°. In the second N site, N(2) is bonded to one Mg(1), one Zn(2), and four equivalent Zn(1) atoms to form NMgZn5 octahedra that share corners with two equivalent N(2)MgZn5 octahedra, corners with eight equivalent N(1)MgZn3 tetrahedra, and edges with two equivalent N(2)MgZn5 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. is represented by the CIF file [CIF]
data_MgZn5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   6.652
_cell_length_c   4.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.475
_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  0.750  0.250  0.725  1.0
  Mg  Mg1  1  0.250  0.750  0.275  1.0
  Zn  Zn2  1  0.567  0.500  0.252  1.0
  Zn  Zn3  1  0.933  0.500  0.252  1.0
  Zn  Zn4  1  0.567  0.000  0.252  1.0
  Zn  Zn5  1  0.933  0.000  0.252  1.0
  Zn  Zn6  1  0.433  0.500  0.748  1.0
  Zn  Zn7  1  0.067  0.500  0.748  1.0
  Zn  Zn8  1  0.433  1.000  0.748  1.0
  Zn  Zn9  1  0.067  1.000  0.748  1.0
  Zn  Zn10  1  0.750  0.750  0.737  1.0
  Zn  Zn11  1  0.250  0.250  0.263  1.0
  N  N12  1  0.750  0.001  0.962  1.0
  N  N13  1  0.750  0.499  0.962  1.0
  N  N14  1  0.250  0.999  0.038  1.0
  N  N15  1  0.250  0.501  0.038  1.0
  N  N16  1  0.499  0.750  0.499  1.0
  N  N17  1  0.001  0.750  0.499  1.0
  N  N18  1  0.501  0.250  0.501  1.0
  N  N19  1  0.999  0.250  0.501  1.0
[/CIF]
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The structure described by MgZn5N4 is pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Zn(2)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted NMgZn3 tetrahedra that share corners with eight equivalent N(2)MgZn5 octahedra and corners with two equivalent N(1)MgZn3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-73°. In the second N site, N(2) is bonded to one Mg(1), one Zn(2), and four equivalent Zn(1) atoms to form NMgZn5 octahedra that share corners with two equivalent N(2)MgZn5 octahedra, corners with eight equivalent N(1)MgZn3 tetrahedra, and edges with two equivalent N(2)MgZn5 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. is represented by the CIF file [CIF]
data_MgZn5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   6.652
_cell_length_c   4.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.475
_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  0.750  0.250  0.725  1.0
  Mg  Mg1  1  0.250  0.750  0.275  1.0
  Zn  Zn2  1  0.567  0.500  0.252  1.0
  Zn  Zn3  1  0.933  0.500  0.252  1.0
  Zn  Zn4  1  0.567  0.000  0.252  1.0
  Zn  Zn5  1  0.933  0.000  0.252  1.0
  Zn  Zn6  1  0.433  0.500  0.748  1.0
  Zn  Zn7  1  0.067  0.500  0.748  1.0
  Zn  Zn8  1  0.433  1.000  0.748  1.0
  Zn  Zn9  1  0.067  1.000  0.748  1.0
  Zn  Zn10  1  0.750  0.750  0.737  1.0
  Zn  Zn11  1  0.250  0.250  0.263  1.0
  N  N12  1  0.750  0.001  0.962  1.0
  N  N13  1  0.750  0.499  0.962  1.0
  N  N14  1  0.250  0.999  0.038  1.0
  N  N15  1  0.250  0.501  0.038  1.0
  N  N16  1  0.499  0.750  0.499  1.0
  N  N17  1  0.001  0.750  0.499  1.0
  N  N18  1  0.501  0.250  0.501  1.0
  N  N19  1  0.999  0.250  0.501  1.0
[/CIF]
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