The structure described by MnCo5N4 crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mn(1), one Co(2), and two equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of edge and corner-sharing NMnCo5 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. is represented by the CIF file [CIF]
data_MnCo5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   5.914
_cell_length_c   4.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.902
_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  0.750  0.250  0.682  1.0
  Mn  Mn1  1  0.250  0.750  0.318  1.0
  Co  Co2  1  0.565  0.527  0.253  1.0
  Co  Co3  1  0.935  0.527  0.253  1.0
  Co  Co4  1  0.565  0.973  0.253  1.0
  Co  Co5  1  0.935  0.973  0.253  1.0
  Co  Co6  1  0.435  0.473  0.747  1.0
  Co  Co7  1  0.065  0.473  0.747  1.0
  Co  Co8  1  0.435  0.027  0.747  1.0
  Co  Co9  1  0.065  0.027  0.747  1.0
  Co  Co10  1  0.750  0.750  0.760  1.0
  Co  Co11  1  0.250  0.250  0.240  1.0
  N  N12  1  0.750  0.027  0.968  1.0
  N  N13  1  0.750  0.473  0.968  1.0
  N  N14  1  0.250  0.973  0.032  1.0
  N  N15  1  0.250  0.527  0.032  1.0
  N  N16  1  0.485  0.750  0.545  1.0
  N  N17  1  0.015  0.750  0.545  1.0
  N  N18  1  0.515  0.250  0.455  1.0
  N  N19  1  0.985  0.250  0.455  1.0
[/CIF]
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The structure described by MnCo5N4 crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mn(1), one Co(2), and two equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of edge and corner-sharing NMnCo5 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. is represented by the CIF file [CIF]
data_MnCo5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   5.914
_cell_length_c   4.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.902
_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  0.750  0.250  0.682  1.0
  Mn  Mn1  1  0.250  0.750  0.318  1.0
  Co  Co2  1  0.565  0.527  0.253  1.0
  Co  Co3  1  0.935  0.527  0.253  1.0
  Co  Co4  1  0.565  0.973  0.253  1.0
  Co  Co5  1  0.935  0.973  0.253  1.0
  Co  Co6  1  0.435  0.473  0.747  1.0
  Co  Co7  1  0.065  0.473  0.747  1.0
  Co  Co8  1  0.435  0.027  0.747  1.0
  Co  Co9  1  0.065  0.027  0.747  1.0
  Co  Co10  1  0.750  0.750  0.760  1.0
  Co  Co11  1  0.250  0.250  0.240  1.0
  N  N12  1  0.750  0.027  0.968  1.0
  N  N13  1  0.750  0.473  0.968  1.0
  N  N14  1  0.250  0.973  0.032  1.0
  N  N15  1  0.250  0.527  0.032  1.0
  N  N16  1  0.485  0.750  0.545  1.0
  N  N17  1  0.015  0.750  0.545  1.0
  N  N18  1  0.515  0.250  0.455  1.0
  N  N19  1  0.985  0.250  0.455  1.0
[/CIF]
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