The structure described by Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. 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 in a 3-coordinate geometry to three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(1), one Mn(1), and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing NLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second N site, N(2) is bonded to two equivalent Li(1) and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   5.289
_cell_length_c   7.340
_cell_angle_alpha   84.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.447
_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
  Li  Li0  1  0.794  0.467  0.739  1.0
  Li  Li1  1  0.206  0.533  0.261  1.0
  Li  Li2  1  0.706  0.967  0.739  1.0
  Li  Li3  1  0.294  0.033  0.261  1.0
  Mn  Mn4  1  0.801  0.815  0.399  1.0
  Mn  Mn5  1  0.794  0.131  0.060  1.0
  Mn  Mn6  1  0.206  0.869  0.940  1.0
  Mn  Mn7  1  0.199  0.185  0.601  1.0
  Mn  Mn8  1  0.706  0.631  0.060  1.0
  Mn  Mn9  1  0.699  0.315  0.399  1.0
  Mn  Mn10  1  0.294  0.369  0.940  1.0
  Mn  Mn11  1  0.301  0.685  0.601  1.0
  N  N12  1  0.520  0.336  0.161  1.0
  N  N13  1  0.480  0.664  0.839  1.0
  N  N14  1  0.500  0.000  0.500  1.0
  N  N15  1  0.980  0.836  0.161  1.0
  N  N16  1  0.020  0.164  0.839  1.0
  N  N17  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. 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 in a 3-coordinate geometry to three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(1), one Mn(1), and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing NLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second N site, N(2) is bonded to two equivalent Li(1) and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   5.289
_cell_length_c   7.340
_cell_angle_alpha   84.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.447
_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
  Li  Li0  1  0.794  0.467  0.739  1.0
  Li  Li1  1  0.206  0.533  0.261  1.0
  Li  Li2  1  0.706  0.967  0.739  1.0
  Li  Li3  1  0.294  0.033  0.261  1.0
  Mn  Mn4  1  0.801  0.815  0.399  1.0
  Mn  Mn5  1  0.794  0.131  0.060  1.0
  Mn  Mn6  1  0.206  0.869  0.940  1.0
  Mn  Mn7  1  0.199  0.185  0.601  1.0
  Mn  Mn8  1  0.706  0.631  0.060  1.0
  Mn  Mn9  1  0.699  0.315  0.399  1.0
  Mn  Mn10  1  0.294  0.369  0.940  1.0
  Mn  Mn11  1  0.301  0.685  0.601  1.0
  N  N12  1  0.520  0.336  0.161  1.0
  N  N13  1  0.480  0.664  0.839  1.0
  N  N14  1  0.500  0.000  0.500  1.0
  N  N15  1  0.980  0.836  0.161  1.0
  N  N16  1  0.020  0.164  0.839  1.0
  N  N17  1  0.000  0.500  0.500  1.0
[/CIF]
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