The crystal structure described by MgMn5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. 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 to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(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 Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Mn(2), and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMgMn5 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. is represented by the CIF card [CIF]
data_MgMn5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.106
_cell_length_b   6.088
_cell_length_c   4.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.733
_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  0.726  1.0
  Mg  Mg1  1  0.250  0.750  0.274  1.0
  Mn  Mn2  1  0.573  0.471  0.256  1.0
  Mn  Mn3  1  0.927  0.471  0.256  1.0
  Mn  Mn4  1  0.573  0.029  0.256  1.0
  Mn  Mn5  1  0.927  0.029  0.256  1.0
  Mn  Mn6  1  0.427  0.529  0.744  1.0
  Mn  Mn7  1  0.073  0.529  0.744  1.0
  Mn  Mn8  1  0.427  0.971  0.744  1.0
  Mn  Mn9  1  0.073  0.971  0.744  1.0
  Mn  Mn10  1  0.750  0.750  0.679  1.0
  Mn  Mn11  1  0.250  0.250  0.321  1.0
  N  N12  1  0.750  0.964  0.969  1.0
  N  N13  1  0.750  0.536  0.969  1.0
  N  N14  1  0.250  0.036  0.031  1.0
  N  N15  1  0.250  0.464  0.031  1.0
  N  N16  1  0.522  0.750  0.461  1.0
  N  N17  1  0.978  0.750  0.461  1.0
  N  N18  1  0.478  0.250  0.539  1.0
  N  N19  1  0.022  0.250  0.539  1.0
[/CIF]
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The crystal structure described by MgMn5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. 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 to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(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 Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Mn(2), and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMgMn5 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. is represented by the CIF card [CIF]
data_MgMn5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.106
_cell_length_b   6.088
_cell_length_c   4.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.733
_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  0.726  1.0
  Mg  Mg1  1  0.250  0.750  0.274  1.0
  Mn  Mn2  1  0.573  0.471  0.256  1.0
  Mn  Mn3  1  0.927  0.471  0.256  1.0
  Mn  Mn4  1  0.573  0.029  0.256  1.0
  Mn  Mn5  1  0.927  0.029  0.256  1.0
  Mn  Mn6  1  0.427  0.529  0.744  1.0
  Mn  Mn7  1  0.073  0.529  0.744  1.0
  Mn  Mn8  1  0.427  0.971  0.744  1.0
  Mn  Mn9  1  0.073  0.971  0.744  1.0
  Mn  Mn10  1  0.750  0.750  0.679  1.0
  Mn  Mn11  1  0.250  0.250  0.321  1.0
  N  N12  1  0.750  0.964  0.969  1.0
  N  N13  1  0.750  0.536  0.969  1.0
  N  N14  1  0.250  0.036  0.031  1.0
  N  N15  1  0.250  0.464  0.031  1.0
  N  N16  1  0.522  0.750  0.461  1.0
  N  N17  1  0.978  0.750  0.461  1.0
  N  N18  1  0.478  0.250  0.539  1.0
  N  N19  1  0.022  0.250  0.539  1.0
[/CIF]
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