The crystal structure described by Mn5CoN4 is Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(1)N4 tetrahedra. Co(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CoN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), four equivalent Mn(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing NMn5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-69°. In the second N site, N(2) is bonded to one Mn(2), four equivalent Mn(1), and one Co(1) atom to form a mixture of corner and edge-sharing NMn5Co octahedra. The corner-sharing octahedral tilt angles range from 56-70°. is represented by the CIF card [CIF]
data_Mn5CoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.624
_cell_length_b   6.063
_cell_length_c   4.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.834
_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  0.555  0.523  0.249  1.0
  Mn  Mn1  1  0.945  0.523  0.249  1.0
  Mn  Mn2  1  0.555  0.977  0.249  1.0
  Mn  Mn3  1  0.945  0.977  0.249  1.0
  Mn  Mn4  1  0.445  0.477  0.751  1.0
  Mn  Mn5  1  0.055  0.477  0.751  1.0
  Mn  Mn6  1  0.445  0.023  0.751  1.0
  Mn  Mn7  1  0.055  0.023  0.751  1.0
  Mn  Mn8  1  0.750  0.750  0.781  1.0
  Mn  Mn9  1  0.250  0.250  0.219  1.0
  Co  Co10  1  0.750  0.250  0.650  1.0
  Co  Co11  1  0.250  0.750  0.350  1.0
  N  N12  1  0.750  0.030  0.953  1.0
  N  N13  1  0.750  0.470  0.953  1.0
  N  N14  1  0.250  0.970  0.047  1.0
  N  N15  1  0.250  0.530  0.047  1.0
  N  N16  1  0.506  0.750  0.541  1.0
  N  N17  1  0.994  0.750  0.541  1.0
  N  N18  1  0.494  0.250  0.459  1.0
  N  N19  1  0.006  0.250  0.459  1.0
[/CIF]
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The crystal structure described by Mn5CoN4 is Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(1)N4 tetrahedra. Co(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CoN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), four equivalent Mn(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing NMn5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-69°. In the second N site, N(2) is bonded to one Mn(2), four equivalent Mn(1), and one Co(1) atom to form a mixture of corner and edge-sharing NMn5Co octahedra. The corner-sharing octahedral tilt angles range from 56-70°. is represented by the CIF card [CIF]
data_Mn5CoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.624
_cell_length_b   6.063
_cell_length_c   4.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.834
_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  0.555  0.523  0.249  1.0
  Mn  Mn1  1  0.945  0.523  0.249  1.0
  Mn  Mn2  1  0.555  0.977  0.249  1.0
  Mn  Mn3  1  0.945  0.977  0.249  1.0
  Mn  Mn4  1  0.445  0.477  0.751  1.0
  Mn  Mn5  1  0.055  0.477  0.751  1.0
  Mn  Mn6  1  0.445  0.023  0.751  1.0
  Mn  Mn7  1  0.055  0.023  0.751  1.0
  Mn  Mn8  1  0.750  0.750  0.781  1.0
  Mn  Mn9  1  0.250  0.250  0.219  1.0
  Co  Co10  1  0.750  0.250  0.650  1.0
  Co  Co11  1  0.250  0.750  0.350  1.0
  N  N12  1  0.750  0.030  0.953  1.0
  N  N13  1  0.750  0.470  0.953  1.0
  N  N14  1  0.250  0.970  0.047  1.0
  N  N15  1  0.250  0.530  0.047  1.0
  N  N16  1  0.506  0.750  0.541  1.0
  N  N17  1  0.994  0.750  0.541  1.0
  N  N18  1  0.494  0.250  0.459  1.0
  N  N19  1  0.006  0.250  0.459  1.0
[/CIF]
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