The material described by MgNi5N4 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MgN4 tetrahedra that share corners with four equivalent Ni(2)N4 trigonal pyramids. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 trigonal pyramids 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 Ni(2), and two equivalent Ni(1) atoms to form NMgNi3 tetrahedra that share corners with eight equivalent N(2)MgNi5 octahedra and corners with two equivalent N(1)MgNi3 tetrahedra. The corner-sharing octahedral tilt angles range from 43-80°. In the second N site, N(2) is bonded to one Mg(1), one Ni(2), and four equivalent Ni(1) atoms to form NMgNi5 octahedra that share corners with two equivalent N(2)MgNi5 octahedra, corners with eight equivalent N(1)MgNi3 tetrahedra, and edges with two equivalent N(2)MgNi5 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.760
_cell_length_b   6.010
_cell_length_c   4.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.794
_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  0.671  1.0
  Mg  Mg1  1  0.250  0.750  0.329  1.0
  Ni  Ni2  1  0.582  0.531  0.265  1.0
  Ni  Ni3  1  0.918  0.531  0.265  1.0
  Ni  Ni4  1  0.582  0.969  0.265  1.0
  Ni  Ni5  1  0.918  0.969  0.265  1.0
  Ni  Ni6  1  0.418  0.469  0.735  1.0
  Ni  Ni7  1  0.082  0.469  0.735  1.0
  Ni  Ni8  1  0.418  0.031  0.735  1.0
  Ni  Ni9  1  0.082  0.031  0.735  1.0
  Ni  Ni10  1  0.750  0.750  0.683  1.0
  Ni  Ni11  1  0.250  0.250  0.317  1.0
  N  N12  1  0.750  0.990  0.975  1.0
  N  N13  1  0.750  0.510  0.975  1.0
  N  N14  1  0.250  0.010  0.025  1.0
  N  N15  1  0.250  0.490  0.025  1.0
  N  N16  1  0.506  0.750  0.564  1.0
  N  N17  1  0.994  0.750  0.564  1.0
  N  N18  1  0.494  0.250  0.436  1.0
  N  N19  1  0.006  0.250  0.436  1.0
[/CIF]
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The material described by MgNi5N4 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MgN4 tetrahedra that share corners with four equivalent Ni(2)N4 trigonal pyramids. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 trigonal pyramids 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 Ni(2), and two equivalent Ni(1) atoms to form NMgNi3 tetrahedra that share corners with eight equivalent N(2)MgNi5 octahedra and corners with two equivalent N(1)MgNi3 tetrahedra. The corner-sharing octahedral tilt angles range from 43-80°. In the second N site, N(2) is bonded to one Mg(1), one Ni(2), and four equivalent Ni(1) atoms to form NMgNi5 octahedra that share corners with two equivalent N(2)MgNi5 octahedra, corners with eight equivalent N(1)MgNi3 tetrahedra, and edges with two equivalent N(2)MgNi5 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.760
_cell_length_b   6.010
_cell_length_c   4.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.794
_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  0.671  1.0
  Mg  Mg1  1  0.250  0.750  0.329  1.0
  Ni  Ni2  1  0.582  0.531  0.265  1.0
  Ni  Ni3  1  0.918  0.531  0.265  1.0
  Ni  Ni4  1  0.582  0.969  0.265  1.0
  Ni  Ni5  1  0.918  0.969  0.265  1.0
  Ni  Ni6  1  0.418  0.469  0.735  1.0
  Ni  Ni7  1  0.082  0.469  0.735  1.0
  Ni  Ni8  1  0.418  0.031  0.735  1.0
  Ni  Ni9  1  0.082  0.031  0.735  1.0
  Ni  Ni10  1  0.750  0.750  0.683  1.0
  Ni  Ni11  1  0.250  0.250  0.317  1.0
  N  N12  1  0.750  0.990  0.975  1.0
  N  N13  1  0.750  0.510  0.975  1.0
  N  N14  1  0.250  0.010  0.025  1.0
  N  N15  1  0.250  0.490  0.025  1.0
  N  N16  1  0.506  0.750  0.564  1.0
  N  N17  1  0.994  0.750  0.564  1.0
  N  N18  1  0.494  0.250  0.436  1.0
  N  N19  1  0.006  0.250  0.436  1.0
[/CIF]
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