The compound described by Mg5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Mg(2) and four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg5 square pyramids. is represented by the CIF file [CIF]
data_Mg5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.900
_cell_length_b   6.429
_cell_length_c   5.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.383
_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  0.558  0.512  0.277  1.0
  Mg  Mg1  1  0.942  0.512  0.277  1.0
  Mg  Mg2  1  0.558  0.988  0.277  1.0
  Mg  Mg3  1  0.942  0.988  0.277  1.0
  Mg  Mg4  1  0.442  0.488  0.723  1.0
  Mg  Mg5  1  0.058  0.488  0.723  1.0
  Mg  Mg6  1  0.442  0.012  0.723  1.0
  Mg  Mg7  1  0.058  0.012  0.723  1.0
  Mg  Mg8  1  0.750  0.750  0.744  1.0
  Mg  Mg9  1  0.250  0.250  0.256  1.0
  Ni  Ni10  1  0.750  0.250  0.938  1.0
  Ni  Ni11  1  0.250  0.750  0.062  1.0
  N  N12  1  0.750  0.985  0.010  1.0
  N  N13  1  0.750  0.515  0.010  1.0
  N  N14  1  0.250  0.015  0.990  1.0
  N  N15  1  0.250  0.485  0.990  1.0
  N  N16  1  0.532  0.750  0.536  1.0
  N  N17  1  0.968  0.750  0.536  1.0
  N  N18  1  0.468  0.250  0.464  1.0
  N  N19  1  0.032  0.250  0.464  1.0
[/CIF]
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The compound described by Mg5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Mg(2) and four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg5 square pyramids. is represented by the CIF file [CIF]
data_Mg5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.900
_cell_length_b   6.429
_cell_length_c   5.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.383
_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  0.558  0.512  0.277  1.0
  Mg  Mg1  1  0.942  0.512  0.277  1.0
  Mg  Mg2  1  0.558  0.988  0.277  1.0
  Mg  Mg3  1  0.942  0.988  0.277  1.0
  Mg  Mg4  1  0.442  0.488  0.723  1.0
  Mg  Mg5  1  0.058  0.488  0.723  1.0
  Mg  Mg6  1  0.442  0.012  0.723  1.0
  Mg  Mg7  1  0.058  0.012  0.723  1.0
  Mg  Mg8  1  0.750  0.750  0.744  1.0
  Mg  Mg9  1  0.250  0.250  0.256  1.0
  Ni  Ni10  1  0.750  0.250  0.938  1.0
  Ni  Ni11  1  0.250  0.750  0.062  1.0
  N  N12  1  0.750  0.985  0.010  1.0
  N  N13  1  0.750  0.515  0.010  1.0
  N  N14  1  0.250  0.015  0.990  1.0
  N  N15  1  0.250  0.485  0.990  1.0
  N  N16  1  0.532  0.750  0.536  1.0
  N  N17  1  0.968  0.750  0.536  1.0
  N  N18  1  0.468  0.250  0.464  1.0
  N  N19  1  0.032  0.250  0.464  1.0
[/CIF]
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