The material described by Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   9.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   280.773
_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  0.333  0.667  0.897  1.0
  Li  Li1  1  0.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.397  1.0
  Mn  Mn4  1  0.333  0.667  0.483  1.0
  Mn  Mn5  1  0.667  0.333  0.983  1.0
  Cr  Cr6  1  0.170  0.830  0.211  1.0
  Cr  Cr7  1  0.170  0.339  0.211  1.0
  Cr  Cr8  1  0.661  0.830  0.211  1.0
  Cr  Cr9  1  0.339  0.170  0.711  1.0
  Cr  Cr10  1  0.830  0.661  0.711  1.0
  Cr  Cr11  1  0.830  0.170  0.711  1.0
  O  O12  1  0.167  0.833  0.600  1.0
  O  O13  1  0.043  0.522  0.344  1.0
  O  O14  1  0.333  0.667  0.103  1.0
  O  O15  1  0.000  0.000  0.309  1.0
  O  O16  1  0.000  0.000  0.809  1.0
  O  O17  1  0.167  0.334  0.600  1.0
  O  O18  1  0.478  0.957  0.344  1.0
  O  O19  1  0.478  0.522  0.344  1.0
  O  O20  1  0.334  0.167  0.100  1.0
  O  O21  1  0.666  0.833  0.600  1.0
  O  O22  1  0.522  0.478  0.844  1.0
  O  O23  1  0.522  0.043  0.844  1.0
  O  O24  1  0.667  0.333  0.603  1.0
  O  O25  1  0.833  0.666  0.100  1.0
  O  O26  1  0.957  0.478  0.844  1.0
  O  O27  1  0.833  0.167  0.100  1.0
[/CIF]
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The material described by Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   9.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   280.773
_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  0.333  0.667  0.897  1.0
  Li  Li1  1  0.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.397  1.0
  Mn  Mn4  1  0.333  0.667  0.483  1.0
  Mn  Mn5  1  0.667  0.333  0.983  1.0
  Cr  Cr6  1  0.170  0.830  0.211  1.0
  Cr  Cr7  1  0.170  0.339  0.211  1.0
  Cr  Cr8  1  0.661  0.830  0.211  1.0
  Cr  Cr9  1  0.339  0.170  0.711  1.0
  Cr  Cr10  1  0.830  0.661  0.711  1.0
  Cr  Cr11  1  0.830  0.170  0.711  1.0
  O  O12  1  0.167  0.833  0.600  1.0
  O  O13  1  0.043  0.522  0.344  1.0
  O  O14  1  0.333  0.667  0.103  1.0
  O  O15  1  0.000  0.000  0.309  1.0
  O  O16  1  0.000  0.000  0.809  1.0
  O  O17  1  0.167  0.334  0.600  1.0
  O  O18  1  0.478  0.957  0.344  1.0
  O  O19  1  0.478  0.522  0.344  1.0
  O  O20  1  0.334  0.167  0.100  1.0
  O  O21  1  0.666  0.833  0.600  1.0
  O  O22  1  0.522  0.478  0.844  1.0
  O  O23  1  0.522  0.043  0.844  1.0
  O  O24  1  0.667  0.333  0.603  1.0
  O  O25  1  0.833  0.666  0.100  1.0
  O  O26  1  0.957  0.478  0.844  1.0
  O  O27  1  0.833  0.167  0.100  1.0
[/CIF]
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