The structure described by Mn5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), two equivalent Mn(1), and one Ni(1) atom to form NMn3Ni tetrahedra that share corners with two equivalent N(1)Mn3Ni tetrahedra and corners with six equivalent N(2)Mn5 trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(2) and four equivalent Mn(1) atoms to form distorted NMn5 trigonal bipyramids that share corners with six equivalent N(1)Mn3Ni tetrahedra,  a cornercorner with one N(2)Mn5 trigonal bipyramid, and edges with two equivalent N(2)Mn5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mn5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.790
_cell_length_b   5.513
_cell_length_c   4.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.438
_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
  Mn  Mn0  1  0.535  0.511  0.254  1.0
  Mn  Mn1  1  0.965  0.511  0.254  1.0
  Mn  Mn2  1  0.535  0.989  0.254  1.0
  Mn  Mn3  1  0.965  0.989  0.254  1.0
  Mn  Mn4  1  0.465  0.489  0.746  1.0
  Mn  Mn5  1  0.035  0.489  0.746  1.0
  Mn  Mn6  1  0.465  0.011  0.746  1.0
  Mn  Mn7  1  0.035  0.011  0.746  1.0
  Mn  Mn8  1  0.750  0.750  0.830  1.0
  Mn  Mn9  1  0.250  0.250  0.170  1.0
  Ni  Ni10  1  0.750  0.250  0.905  1.0
  Ni  Ni11  1  0.250  0.750  0.095  1.0
  N  N12  1  0.750  0.976  0.108  1.0
  N  N13  1  0.750  0.524  0.108  1.0
  N  N14  1  0.250  0.024  0.892  1.0
  N  N15  1  0.250  0.476  0.892  1.0
  N  N16  1  0.567  0.750  0.556  1.0
  N  N17  1  0.933  0.750  0.556  1.0
  N  N18  1  0.433  0.250  0.444  1.0
  N  N19  1  0.067  0.250  0.444  1.0
[/CIF]
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The structure described by Mn5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), two equivalent Mn(1), and one Ni(1) atom to form NMn3Ni tetrahedra that share corners with two equivalent N(1)Mn3Ni tetrahedra and corners with six equivalent N(2)Mn5 trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(2) and four equivalent Mn(1) atoms to form distorted NMn5 trigonal bipyramids that share corners with six equivalent N(1)Mn3Ni tetrahedra,  a cornercorner with one N(2)Mn5 trigonal bipyramid, and edges with two equivalent N(2)Mn5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mn5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.790
_cell_length_b   5.513
_cell_length_c   4.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.438
_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
  Mn  Mn0  1  0.535  0.511  0.254  1.0
  Mn  Mn1  1  0.965  0.511  0.254  1.0
  Mn  Mn2  1  0.535  0.989  0.254  1.0
  Mn  Mn3  1  0.965  0.989  0.254  1.0
  Mn  Mn4  1  0.465  0.489  0.746  1.0
  Mn  Mn5  1  0.035  0.489  0.746  1.0
  Mn  Mn6  1  0.465  0.011  0.746  1.0
  Mn  Mn7  1  0.035  0.011  0.746  1.0
  Mn  Mn8  1  0.750  0.750  0.830  1.0
  Mn  Mn9  1  0.250  0.250  0.170  1.0
  Ni  Ni10  1  0.750  0.250  0.905  1.0
  Ni  Ni11  1  0.250  0.750  0.095  1.0
  N  N12  1  0.750  0.976  0.108  1.0
  N  N13  1  0.750  0.524  0.108  1.0
  N  N14  1  0.250  0.024  0.892  1.0
  N  N15  1  0.250  0.476  0.892  1.0
  N  N16  1  0.567  0.750  0.556  1.0
  N  N17  1  0.933  0.750  0.556  1.0
  N  N18  1  0.433  0.250  0.444  1.0
  N  N19  1  0.067  0.250  0.444  1.0
[/CIF]
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