The compound described by Li3Cr3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2MnCr2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with nine equivalent O(2)Li2MnCr2 square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2MnCr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   14.609
_cell_angle_alpha   19.326
_cell_angle_beta   19.326
_cell_angle_gamma   33.309
_symmetry_Int_Tables_number   1
_cell_volume   147.607
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  1.000  0.000  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cr  Cr6  1  0.500  0.500  0.000  1.0
  O  O7  1  1.000  1.000  0.259  1.0
  O  O8  1  1.000  0.523  0.247  1.0
  O  O9  1  0.523  1.000  0.247  1.0
  O  O10  1  0.000  0.000  0.741  1.0
  O  O11  1  0.477  0.477  0.292  1.0
  O  O12  1  0.000  0.477  0.753  1.0
  O  O13  1  0.477  0.000  0.753  1.0
  O  O14  1  0.523  0.523  0.708  1.0
[/CIF]
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The compound described by Li3Cr3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2MnCr2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with nine equivalent O(2)Li2MnCr2 square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2MnCr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   14.609
_cell_angle_alpha   19.326
_cell_angle_beta   19.326
_cell_angle_gamma   33.309
_symmetry_Int_Tables_number   1
_cell_volume   147.607
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  1.000  0.000  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cr  Cr6  1  0.500  0.500  0.000  1.0
  O  O7  1  1.000  1.000  0.259  1.0
  O  O8  1  1.000  0.523  0.247  1.0
  O  O9  1  0.523  1.000  0.247  1.0
  O  O10  1  0.000  0.000  0.741  1.0
  O  O11  1  0.477  0.477  0.292  1.0
  O  O12  1  0.000  0.477  0.753  1.0
  O  O13  1  0.477  0.000  0.753  1.0
  O  O14  1  0.523  0.523  0.708  1.0
[/CIF]
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