The crystal structure described by Li2CrMn3O8 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 Cr(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Cr tetrahedra that share corners with two equivalent O(2)LiMn2Cr tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.885
_cell_length_c   9.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.240
_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  0.892  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.392  1.0
  Mn  Mn4  1  0.171  0.829  0.215  1.0
  Mn  Mn5  1  0.171  0.341  0.215  1.0
  Mn  Mn6  1  0.659  0.829  0.215  1.0
  Mn  Mn7  1  0.341  0.171  0.715  1.0
  Mn  Mn8  1  0.829  0.659  0.715  1.0
  Mn  Mn9  1  0.829  0.171  0.715  1.0
  Cr  Cr10  1  0.333  0.667  0.488  1.0
  Cr  Cr11  1  0.667  0.333  0.988  1.0
  O  O12  1  0.162  0.838  0.602  1.0
  O  O13  1  0.040  0.520  0.338  1.0
  O  O14  1  0.333  0.667  0.101  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  0.162  0.324  0.602  1.0
  O  O18  1  0.480  0.960  0.338  1.0
  O  O19  1  0.480  0.520  0.338  1.0
  O  O20  1  0.324  0.162  0.102  1.0
  O  O21  1  0.676  0.838  0.602  1.0
  O  O22  1  0.520  0.480  0.838  1.0
  O  O23  1  0.520  0.040  0.838  1.0
  O  O24  1  0.667  0.333  0.601  1.0
  O  O25  1  0.838  0.676  0.102  1.0
  O  O26  1  0.960  0.480  0.838  1.0
  O  O27  1  0.838  0.162  0.102  1.0
[/CIF]
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The crystal structure described by Li2CrMn3O8 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 Cr(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Cr tetrahedra that share corners with two equivalent O(2)LiMn2Cr tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.885
_cell_length_c   9.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.240
_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  0.892  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.392  1.0
  Mn  Mn4  1  0.171  0.829  0.215  1.0
  Mn  Mn5  1  0.171  0.341  0.215  1.0
  Mn  Mn6  1  0.659  0.829  0.215  1.0
  Mn  Mn7  1  0.341  0.171  0.715  1.0
  Mn  Mn8  1  0.829  0.659  0.715  1.0
  Mn  Mn9  1  0.829  0.171  0.715  1.0
  Cr  Cr10  1  0.333  0.667  0.488  1.0
  Cr  Cr11  1  0.667  0.333  0.988  1.0
  O  O12  1  0.162  0.838  0.602  1.0
  O  O13  1  0.040  0.520  0.338  1.0
  O  O14  1  0.333  0.667  0.101  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  0.162  0.324  0.602  1.0
  O  O18  1  0.480  0.960  0.338  1.0
  O  O19  1  0.480  0.520  0.338  1.0
  O  O20  1  0.324  0.162  0.102  1.0
  O  O21  1  0.676  0.838  0.602  1.0
  O  O22  1  0.520  0.480  0.838  1.0
  O  O23  1  0.520  0.040  0.838  1.0
  O  O24  1  0.667  0.333  0.601  1.0
  O  O25  1  0.838  0.676  0.102  1.0
  O  O26  1  0.960  0.480  0.838  1.0
  O  O27  1  0.838  0.162  0.102  1.0
[/CIF]
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