The material described by Li2NbMn3O8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLiMn3 tetrahedra that share corners with three equivalent O(4)LiMn2Nb tetrahedra, corners with three equivalent O(1)LiMn3 tetrahedra, and  an edgeedge with one O(4)LiMn2Nb tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Nb(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Nb tetrahedra that share corners with three equivalent O(4)LiMn2Nb tetrahedra, corners with three equivalent O(1)LiMn3 tetrahedra, and  an edgeedge with one O(1)LiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   6.073
_cell_length_c   9.001
_cell_angle_alpha   89.301
_cell_angle_beta   90.003
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   321.488
_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  0.995  0.254  0.133  1.0
  Li  Li1  1  0.505  0.754  0.633  1.0
  Li  Li2  1  0.005  0.746  0.867  1.0
  Li  Li3  1  0.495  0.246  0.367  1.0
  Mn  Mn4  1  0.500  1.000  0.000  1.0
  Mn  Mn5  1  0.752  0.749  0.248  1.0
  Mn  Mn6  1  0.248  0.251  0.752  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.252  0.751  0.252  1.0
  Mn  Mn9  1  0.748  0.249  0.748  1.0
  Nb  Nb10  1  0.000  0.000  0.500  1.0
  Nb  Nb11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.003  0.537  0.273  1.0
  O  O13  1  0.497  0.037  0.773  1.0
  O  O14  1  0.997  0.463  0.727  1.0
  O  O15  1  0.503  0.963  0.227  1.0
  O  O16  1  0.242  0.777  0.500  1.0
  O  O17  1  0.717  0.241  0.004  1.0
  O  O18  1  0.783  0.742  0.504  1.0
  O  O19  1  0.258  0.277  1.000  1.0
  O  O20  1  0.999  0.970  0.267  1.0
  O  O21  1  0.501  0.470  0.767  1.0
  O  O22  1  0.001  0.030  0.733  1.0
  O  O23  1  0.499  0.530  0.233  1.0
  O  O24  1  0.217  0.258  0.496  1.0
  O  O25  1  0.742  0.723  0.000  1.0
  O  O26  1  0.758  0.223  0.500  1.0
  O  O27  1  0.283  0.759  0.996  1.0
[/CIF]
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The material described by Li2NbMn3O8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLiMn3 tetrahedra that share corners with three equivalent O(4)LiMn2Nb tetrahedra, corners with three equivalent O(1)LiMn3 tetrahedra, and  an edgeedge with one O(4)LiMn2Nb tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Nb(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Nb tetrahedra that share corners with three equivalent O(4)LiMn2Nb tetrahedra, corners with three equivalent O(1)LiMn3 tetrahedra, and  an edgeedge with one O(1)LiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   6.073
_cell_length_c   9.001
_cell_angle_alpha   89.301
_cell_angle_beta   90.003
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   321.488
_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  0.995  0.254  0.133  1.0
  Li  Li1  1  0.505  0.754  0.633  1.0
  Li  Li2  1  0.005  0.746  0.867  1.0
  Li  Li3  1  0.495  0.246  0.367  1.0
  Mn  Mn4  1  0.500  1.000  0.000  1.0
  Mn  Mn5  1  0.752  0.749  0.248  1.0
  Mn  Mn6  1  0.248  0.251  0.752  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.252  0.751  0.252  1.0
  Mn  Mn9  1  0.748  0.249  0.748  1.0
  Nb  Nb10  1  0.000  0.000  0.500  1.0
  Nb  Nb11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.003  0.537  0.273  1.0
  O  O13  1  0.497  0.037  0.773  1.0
  O  O14  1  0.997  0.463  0.727  1.0
  O  O15  1  0.503  0.963  0.227  1.0
  O  O16  1  0.242  0.777  0.500  1.0
  O  O17  1  0.717  0.241  0.004  1.0
  O  O18  1  0.783  0.742  0.504  1.0
  O  O19  1  0.258  0.277  1.000  1.0
  O  O20  1  0.999  0.970  0.267  1.0
  O  O21  1  0.501  0.470  0.767  1.0
  O  O22  1  0.001  0.030  0.733  1.0
  O  O23  1  0.499  0.530  0.233  1.0
  O  O24  1  0.217  0.258  0.496  1.0
  O  O25  1  0.742  0.723  0.000  1.0
  O  O26  1  0.758  0.223  0.500  1.0
  O  O27  1  0.283  0.759  0.996  1.0
[/CIF]
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