The material structure described by MgCo5N4 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form NMgCo3 tetrahedra that share corners with eight equivalent N(2)MgCo5 octahedra and corners with two equivalent N(1)MgCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 43-75°. In the second N site, N(2) is bonded to one Mg(1), one Co(2), and four equivalent Co(1) atoms to form distorted NMgCo5 octahedra that share corners with two equivalent N(2)MgCo5 octahedra, corners with eight equivalent N(1)MgCo3 tetrahedra, and edges with two equivalent N(2)MgCo5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.989
_cell_length_b   5.738
_cell_length_c   4.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.888
_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  0.704  1.0
  Mg  Mg1  1  0.250  0.750  0.296  1.0
  Co  Co2  1  0.581  0.496  0.266  1.0
  Co  Co3  1  0.919  0.496  0.266  1.0
  Co  Co4  1  0.581  0.004  0.266  1.0
  Co  Co5  1  0.919  0.004  0.266  1.0
  Co  Co6  1  0.419  0.504  0.734  1.0
  Co  Co7  1  0.081  0.504  0.734  1.0
  Co  Co8  1  0.419  0.996  0.734  1.0
  Co  Co9  1  0.081  0.996  0.734  1.0
  Co  Co10  1  0.750  0.750  0.706  1.0
  Co  Co11  1  0.250  0.250  0.294  1.0
  N  N12  1  0.750  0.978  0.003  1.0
  N  N13  1  0.750  0.522  0.003  1.0
  N  N14  1  0.250  0.022  0.997  1.0
  N  N15  1  0.250  0.478  0.997  1.0
  N  N16  1  0.531  0.750  0.518  1.0
  N  N17  1  0.969  0.750  0.518  1.0
  N  N18  1  0.469  0.250  0.482  1.0
  N  N19  1  0.031  0.250  0.482  1.0
[/CIF]
.
The material structure described by MgCo5N4 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form NMgCo3 tetrahedra that share corners with eight equivalent N(2)MgCo5 octahedra and corners with two equivalent N(1)MgCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 43-75°. In the second N site, N(2) is bonded to one Mg(1), one Co(2), and four equivalent Co(1) atoms to form distorted NMgCo5 octahedra that share corners with two equivalent N(2)MgCo5 octahedra, corners with eight equivalent N(1)MgCo3 tetrahedra, and edges with two equivalent N(2)MgCo5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.989
_cell_length_b   5.738
_cell_length_c   4.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.888
_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  0.704  1.0
  Mg  Mg1  1  0.250  0.750  0.296  1.0
  Co  Co2  1  0.581  0.496  0.266  1.0
  Co  Co3  1  0.919  0.496  0.266  1.0
  Co  Co4  1  0.581  0.004  0.266  1.0
  Co  Co5  1  0.919  0.004  0.266  1.0
  Co  Co6  1  0.419  0.504  0.734  1.0
  Co  Co7  1  0.081  0.504  0.734  1.0
  Co  Co8  1  0.419  0.996  0.734  1.0
  Co  Co9  1  0.081  0.996  0.734  1.0
  Co  Co10  1  0.750  0.750  0.706  1.0
  Co  Co11  1  0.250  0.250  0.294  1.0
  N  N12  1  0.750  0.978  0.003  1.0
  N  N13  1  0.750  0.522  0.003  1.0
  N  N14  1  0.250  0.022  0.997  1.0
  N  N15  1  0.250  0.478  0.997  1.0
  N  N16  1  0.531  0.750  0.518  1.0
  N  N17  1  0.969  0.750  0.518  1.0
  N  N18  1  0.469  0.250  0.482  1.0
  N  N19  1  0.031  0.250  0.482  1.0
[/CIF]
.