The material described by Mn4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three 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 Se(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(1) atoms. In the third Mn site, Mn(3) is bonded to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MnSe4N2 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. N(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted NMn4 tetrahedra that share corners with four equivalent Se(1)Mn4 tetrahedra and edges with two equivalent N(1)Mn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form SeMn4 tetrahedra that share corners with two equivalent Se(1)Mn4 tetrahedra and corners with eight equivalent N(1)Mn4 tetrahedra. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mn(1) and three equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   10.379
_cell_length_c   8.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.750
_cell_formula_units_Z   4
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  0.490  0.250  0.852  1.0
  Mn  Mn1  1  0.990  0.250  0.648  1.0
  Mn  Mn2  1  0.510  0.750  0.148  1.0
  Mn  Mn3  1  0.010  0.750  0.352  1.0
  Mn  Mn4  1  0.788  0.250  0.404  1.0
  Mn  Mn5  1  0.288  0.250  0.096  1.0
  Mn  Mn6  1  0.212  0.750  0.596  1.0
  Mn  Mn7  1  0.712  0.750  0.904  1.0
  Mn  Mn8  1  0.702  0.468  0.069  1.0
  Mn  Mn9  1  0.202  0.032  0.431  1.0
  Mn  Mn10  1  0.298  0.968  0.931  1.0
  Mn  Mn11  1  0.798  0.532  0.569  1.0
  Mn  Mn12  1  0.298  0.532  0.931  1.0
  Mn  Mn13  1  0.798  0.968  0.569  1.0
  Mn  Mn14  1  0.702  0.032  0.069  1.0
  Mn  Mn15  1  0.202  0.468  0.431  1.0
  Se  Se16  1  0.884  0.250  0.144  1.0
  Se  Se17  1  0.384  0.250  0.356  1.0
  Se  Se18  1  0.116  0.750  0.856  1.0
  Se  Se19  1  0.616  0.750  0.644  1.0
  Se  Se20  1  0.569  0.563  0.327  1.0
  Se  Se21  1  0.069  0.937  0.173  1.0
  Se  Se22  1  0.431  0.063  0.673  1.0
  Se  Se23  1  0.931  0.437  0.827  1.0
  Se  Se24  1  0.431  0.437  0.673  1.0
  Se  Se25  1  0.931  0.063  0.827  1.0
  Se  Se26  1  0.569  0.937  0.327  1.0
  Se  Se27  1  0.069  0.563  0.173  1.0
  N  N28  1  0.559  0.621  0.989  1.0
  N  N29  1  0.059  0.879  0.511  1.0
  N  N30  1  0.441  0.121  0.011  1.0
  N  N31  1  0.941  0.379  0.489  1.0
  N  N32  1  0.441  0.379  0.011  1.0
  N  N33  1  0.941  0.121  0.489  1.0
  N  N34  1  0.559  0.879  0.989  1.0
  N  N35  1  0.059  0.621  0.511  1.0
[/CIF]
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The material described by Mn4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three 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 Se(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(1) atoms. In the third Mn site, Mn(3) is bonded to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MnSe4N2 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. N(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted NMn4 tetrahedra that share corners with four equivalent Se(1)Mn4 tetrahedra and edges with two equivalent N(1)Mn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form SeMn4 tetrahedra that share corners with two equivalent Se(1)Mn4 tetrahedra and corners with eight equivalent N(1)Mn4 tetrahedra. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mn(1) and three equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   10.379
_cell_length_c   8.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.750
_cell_formula_units_Z   4
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  0.490  0.250  0.852  1.0
  Mn  Mn1  1  0.990  0.250  0.648  1.0
  Mn  Mn2  1  0.510  0.750  0.148  1.0
  Mn  Mn3  1  0.010  0.750  0.352  1.0
  Mn  Mn4  1  0.788  0.250  0.404  1.0
  Mn  Mn5  1  0.288  0.250  0.096  1.0
  Mn  Mn6  1  0.212  0.750  0.596  1.0
  Mn  Mn7  1  0.712  0.750  0.904  1.0
  Mn  Mn8  1  0.702  0.468  0.069  1.0
  Mn  Mn9  1  0.202  0.032  0.431  1.0
  Mn  Mn10  1  0.298  0.968  0.931  1.0
  Mn  Mn11  1  0.798  0.532  0.569  1.0
  Mn  Mn12  1  0.298  0.532  0.931  1.0
  Mn  Mn13  1  0.798  0.968  0.569  1.0
  Mn  Mn14  1  0.702  0.032  0.069  1.0
  Mn  Mn15  1  0.202  0.468  0.431  1.0
  Se  Se16  1  0.884  0.250  0.144  1.0
  Se  Se17  1  0.384  0.250  0.356  1.0
  Se  Se18  1  0.116  0.750  0.856  1.0
  Se  Se19  1  0.616  0.750  0.644  1.0
  Se  Se20  1  0.569  0.563  0.327  1.0
  Se  Se21  1  0.069  0.937  0.173  1.0
  Se  Se22  1  0.431  0.063  0.673  1.0
  Se  Se23  1  0.931  0.437  0.827  1.0
  Se  Se24  1  0.431  0.437  0.673  1.0
  Se  Se25  1  0.931  0.063  0.827  1.0
  Se  Se26  1  0.569  0.937  0.327  1.0
  Se  Se27  1  0.069  0.563  0.173  1.0
  N  N28  1  0.559  0.621  0.989  1.0
  N  N29  1  0.059  0.879  0.511  1.0
  N  N30  1  0.441  0.121  0.011  1.0
  N  N31  1  0.941  0.379  0.489  1.0
  N  N32  1  0.441  0.379  0.011  1.0
  N  N33  1  0.941  0.121  0.489  1.0
  N  N34  1  0.559  0.879  0.989  1.0
  N  N35  1  0.059  0.621  0.511  1.0
[/CIF]
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